BIOVIA Materials Studio

Here are the things needed when citing code: /* Title: Author: <author(s) names> Date: <date> Code version: <code version> Type: <type> Availability: <where it's located> */Here we would have: Title: xLink.pl Author: Jason DeJoannis, James Wescott, Stephen Todd Date: <See script> Code version: <Same as date> Type: Perl Availability: https://tinyurl.com/xLink-pl-MS Example: J. DeJoannis, J. Wescott, S. Todd, xLink.pl (Dec. 3, 2025, Materials Studio 2025) [Perl]. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/wiki/biovia-materials-studio/how-to-cite_osUeg_FWRvK96dt2G7hbKg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-wiki color-wiki "></div> </div> <div class="activated-individual-content-title"> Polymer Crosslinking Script xLink.pl </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> July 25 2025 Here is a zip file of the latest polymer crosslinking script, along with some documentation and examples. That latest update is dated July 25, 2025 (see line 13 of the script). The main update is better support for PPPM. Dec 3 2025 Here is the latest update to the script dated Dec 3 2025: It includes support for chloride condensation reactions (via CustomChem) and fixes a bug that was erroneously producing "coordination mismatch" warnings. In the new Runs folder, I have also </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/wiki/biovia-materials-studio/polymer-crosslinking-script-xlink-pl_0_wnjhHpSGGH2ShCtf8KeA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Question about bonding between Cl- and H2O</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=F0ayn9GPQ6qWbTYmxKTkCw"/> </div> <div class="content-description-container"> <div class="content-description"> Hi all, I'm currently trying to simulate an interface system between water and epoxy. I constructed a box with a layer of epoxy at the bottom and a layer of water molecules as well as Na+ and Cl- ions on the top. I used COMPASS III forcefield for the whole system and ran geometry optimization. However, I found that after the optimization, some of the Cl- atoms form bonds with other H2O molecules. I also saw two H2O molecules bonded together between H atoms. I don't know why that happened and </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/question-about-bonding-between-cl-and-h2o_ViV-0jUKRAuOg-YvV4DLhQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Seeking help with cross-linking scripts </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello everyone Recently, I have been trying to simulate the Huisgen1,3-dipolar cycloaddition of alkynyl and azide groups using an official script. However, during the simulation process, I cannot guarantee that two nitrogen atoms of an azide group can only react with two carbon atoms of an alkynyl group. Can you provide some ideas or have any teachers written similar scripts. This is my first time seeking help from everyone on this platform. I apologize for my unclear expression of the problem. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/seeking-help-with-cross-linking-scripts_4vhJWYLyTg6SWs-oRD8niw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-post color-post "></div> </div> <div class="activated-individual-content-title"> BIOVIA announces the release of BIOVIA Materials Studio 2026 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> BIOVIA Materials Studio 2026 was released in November 2025 and is available for download at https://software.3ds.com under BIOVIA products: Product line: Lab, Scientific and Content Solutions Release: BIOVIA 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA Materials Studio 2026 including the release's supported operating systems, enhancements and fixed defects. How to contact BIOVIA Support If you have any questions, please contact </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/post/biovia-materials-studio/biovia-announces-the-release-of-biovia-materials-studio-2026_wmyk3V2bSF-eJfHcEBHNSw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Reproducing InSe monolayer band gap with DMol³ – getting 1.847 eV vs 1.968 eV (Ni–InSe gas sensor paper) </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi everyone, I’m trying to reproduce the pristine InSe monolayer calculation from a recent Ni–InSe gas sensor paper that uses DMol³ in Materials Studio. In that work they report an indirect band gap of 1.968 eV for the pristine InSe monolayer. Using Materials Studio (DMol³) I followed their computational details as closely as I can, but I consistently obtain a band gap of about 1.847 eV for the same system. I’d be very grateful if someone could help me understand whether this ~0.12 eV difference </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/reproducing-inse-monolayer-band-gap-with-dmol³-–-getting-1-847-ev-vs-1-968-ev-ni–inse-gas-sensor-paper_Gejb9RvDTPyDruWHO3-oxg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">CASTEP calculation</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=U0kdp1AZSte4fdxFHKq6EA"/> </div> <div class="content-description-container"> <div class="content-description"> Dear users I am trying to optimize a Cu(1 1 1) surface with CASTEP with Material Studio. and I am getting an error. I have added the screenshot of the project log. I have not found any solution on the internet. what can I do to solve this error? Note: My laptop has a Core i5 processor, 20GB of RAM, a 224GB SSD, and a 1TB hard drive. edited: These are the lattice parameters, and the length of the adsorbed molecule is 14.5 angstroms. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-calculation_lABxkB4JSdKi7iRZWnW9ow" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Can everyone access the Reference Center?</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=e4sC_jJWShG3fiUlOGa9eQ"/> </div> <div class="content-description-container"> <div class="content-description"> When I tried accessing “Reference Center” to conduct a literature review, it got stuck on “Loading” and didn't progress. I left it alone for about an hour, but the search form never appeared. Has anyone else experienced this issue? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/can-everyone-access-the-reference-center_Jc-5XT9nSZOdHQb9pcbcLg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Are there any scripts for interfacial polymerization？ </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I really appreciate Jason DeJoannis's shared polymer crosslinking script in the community. However, in the system I'm using, it requires coupling acyl chloride groups with amine monomers and removing the Cl atom. Existing systems designed for epoxy resins cannot handle this scenario. Is there a good solution for this? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/are-there-any-scripts-for-interfacial-polymerization？_DzHXVUQnTuWzBRRGWeEhyA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Dmol3 Optimization not stopping </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I have a calculation of metal and organic polymer on top. But it took for ever giving the following error: GGA- PBE , Coarse options -------------------------------------------------------------------------------------------------------------------------------------------- Ef -267834.216223Ha -241.5636184Ha 1.14E+00 768.4m 497 Ef -267868.934805Ha -276.2822001Ha 1.07E+00 769.9m 498 Ef -269274.879167Ha -1682.2265627Ha 1.04E+00 771.4m 499 </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/dmol3-optimization-not-stopping_Xi_Z5AaCRNmjIwLBEzXGdw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CASTEP - supercell optimization issues </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, I am working on variations of LiNiO2 supercells. My supercell is around 200 atoms. The k points are 1 1 1 and 520eV is the cutoff we use. The system is too big that 1 1 1 or 2 2 1 k mesh should be used. GGAPBE is used with Hubbard U corrections. The calculation is spin polarized and PBE.usp pseudopotentials are used for all atoms. The issue is we can only geometry optimize in coarse level for now, however to publish a well article the force per atom should be around 0.01. Even all other </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-supercell-optimization-issues_nQDR2y0ZR8qAVZRH3zsCoA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> MOFs </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How to use Material Studio Software for designing (MOF) structure? For example, Al-Fum, MOF-5, etc. Is there any guide that I can use to do this? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/mofs_Fw3yk1M_S-uTAAmF3xHzcg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> MACE inside current BIOVIA </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I have 3 questions related to AI MACE force-field integration inside BIOVIA products: Does it work with Polymorph Predictor ? Does it work on GPU (CUDA nVidia) ? Do you have an integrated engine for fine-tuning (teaching) the force files by e.g. generating teaching files by CASTEP or Dmol3 QM ? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/mace-inside-current-biovia_KeAGzVG3QkqkhiT3IVifsw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> How to Convert ExternalForceStrength (kcal/mol/Å) to Applied Pressure (bar) in Forcite MD? </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear All, I applied an external force using the “ExternalForceStrength” option in the Forcite module for MD simulations of a membrane–solvent system, where the unit of the force is kcal/mol/Å. In experimental studies, pressure driving solvent permeation through a membrane is typically applied along the z-direction. Could someone explain how to relate kcal/mol/Å to a macroscopic pressure value? For example, I need to apply a pressure of 8 bar in my simulation. Thanks Hakkim </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/how-to-convert-externalforcestrength-kcal-mol-å-to-applied-pressure-bar-in-forcite-md_MLb2nSdWQvO-Ca0m-jZ7UQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> DFT simulation for Spinal oxide </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, I need DFT simulation of Spinel oxide (NiCo2O4), so how to get simulation data for this material? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/dft-simulation-for-spinal-oxide_I5NWXb-sRjeNNGYveRn9kA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Xlink </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> In the Xlink, I've done my crosslinking. The progress shows "Coordination mismatch, name R1, element C, expected 4.0, actual 2.0". Although some of the crosslinking is successful, it connects. Is there a problem here, or is it normal? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/xlink_lNESz1-OTVan2Uh7zEOgNg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Swelling of a Polymer </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> What can you suggest for swelling a polymer with different solvents, such as Toluene, water, etc.? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/swelling-of-a-polymer_RJ-8w5ibQImxeNre8xQPcg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> A request for sharing scripts for calculating product mass percentages and tracking product reaction pathways after high-temperature pyrolysis using the GULP module </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Does anyone have scripts for calculating product mass percentages and tracking product reaction pathways that they can share? Thank you. Anyone can answer. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/a-request-for-sharing-scripts-for-calculating-product-mass-percentages-and-tracking-product-reaction-pathways-after-high-temperature-pyrolysis-using-the-gulp-module_S8BeBNv3R4WPmfqB4Pgg5g" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Flory-Huggins parameter </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> May I ask if anyone knows how to calculate the Flory-Huggins parameter? Thank you very much! </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/flory-huggins-parameter_UH8d6WqJR5y3XJHj2abgQw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> DFTB </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How to create parameters for DFTB+ for hydrogen, oxygen, carbon, and nitrogen atoms with the following surfaces: copper, zinc, iron, and aluminum. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/dftb_io5C-acuRDu0ZsKkil1qAg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CASTEP module, geometry optimization </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I would like to use the CASTEB module in Material Studio 2024 to study the adsorption of an organic compound onto a pure metal surface(Cu(111)). I have read the steps in the Material Studio tutorial, but I don't know what to do in the step of building and optimizing the organic compound because it is too large for the given compound (as an example). Note: I am drawing the compounds using GaussView. Can anyone please help me with how to do that step by step? And what properties and parameters </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-module-geometry-optimization_9xpqEEVwRey8w_F6FuOb0w" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Adsorption Locator : Adsorbent to the top</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=3ZkK63NdScKy1Jh6z6JJog"/> </div> <div class="content-description-container"> <div class="content-description"> Hello everyone, I'm encountering a problem when using Microsoft's Adsorption Positioner module to calculate the amount of adsorbent adsorbed on a metal oxide surface. The adsorbed molecules are all located at the top, and the problem persists even after increasing the vacuum level to 100%. My adsorption module script is attached in the .zip file. How can I resolve this issue? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/adsorption-locator-adsorbent-to-the-top_6aAN84YkR9iGKOuPEpVRtg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Adsorption Locator : Adsorbent to the top</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=qDvcUEOuQ4myI2AMQ6AwIw"/> </div> <div class="content-description-container"> <div class="content-description"> Hello everyone, I'm having trouble calculating the adsorption of an adsorbent on a metal oxide surface using MS's Adsorption Locator module. The adsorbed molecules are at the top, and even after increasing the vacuum level to 100, the problem persists. My adsorption module script is attached above. How can I resolve this? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/adsorption-locator-adsorbent-to-the-top_m83Eqr_BTRKFig4ND61KUQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">CASTEP</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=yXFuwtHySsS6mZY3EkttTw"/> </div> <div class="content-description-container"> <div class="content-description"> I have a question to ask. Occasionally, there are problems when submitting multiple CASTEP computing tasks. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep_KOxxdqriSY6Zol-Cf3E5og" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CASTEP TDDFT </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear community, I performed a TDDFT calculation with CASTEP and obtained a .tddft file containing the spectroscopic data including the transitions dipole moments. The manual states that also oscillator strengths can be computed. Where do I find these oscillator data? Any help is appreciated. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-tddft_VqKK1LviSwKXi_s5dWTJQg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">3D Spatial Distribution Function (SDF) for Ion–Polymer Solvation in Materials Studio?</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=SDqmtT_sRXGHqmdP5KHUiA"/> </div> <div class="content-description-container"> <div class="content-description"> Hello, I am studying PEG-based ionic liquid systems in Materials Studio. Using the Ion Cluster Population Analysis tool, I confirmed that adding PEGDE suppresses ion clustering and increases free-ion populations. However, the heat-map representation is 2D, and I would like to more intuitively visualize ion dispersion. Specifically, I want to generate a 3D spatial distribution of cations and anions around PEG chains, similar to the spatial distribution function (SDF) visualization in “Solvation </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/3d-spatial-distribution-function-sdf-for-ion–polymer-solvation-in-materials-studio_8cbwpuw1S7Kk8RkyFn2cmg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Crosslinking </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Aside from Xlink , what other ways I can make a crosslinking? Can I do it manually? or can I use the co-polymers? What would you suggests? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/crosslinking_LobufAtoRXWOwfmKHyT4tg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Request to share scripts for statistical analysis of high-temperature pyrolysis products using the gulp module </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I am currently using the GULP module in Materials Studio to conduct statistical analysis of high-temperature pyrolysis products. I need a script that can perform functions such as calculating the proportion of product components and analyzing the variation of products with simulation time. Could you please share such a script? Thank you very much! </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/request-to-share-scripts-for-statistical-analysis-of-high-temperature-pyrolysis-products-using-the-gulp-module_NUTzIz48TbKE05KTfVjCLA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Materials Studio not able to execute on Windows 11 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, I am writing to look for the help from experts in this community on the software installation. I just update my system to Win11, and the version is 24H2 which is the only one supported by my university. And before update, I read in the help document suggesting the software only supporting version 23H2 which concerned me so much. Now after installing the software, it report below error: System Error: The code execution cannot proceed because mfc140u.dll was not found. Reinstalling the </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/materials-studio-not-able-to-execute-on-windows-11_VH7zT9pHSDOxok77CBJ0Ug" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Error when fixing graphene surface using Fix Bonds in Materials Studio</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=VPx26iRaTE-mzJwdDkpC-g"/> </div> <div class="content-description-container"> <div class="content-description"> Dear All, I would like to simulate the permeation of a solvent through a membrane. To do this, I first modeled the polymer on top of a graphene surface, which acts as a wall to prevent the solvent molecules from crossing to the other side. However, after relaxation, the graphene surface is no longer flat — it appears curved. When I tried to fix the graphene surface using the Fix Bonds option, I encountered an error: ---- Dynamics parameters ---- Ensemble : NPT Temperature </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/error-when-fixing-graphene-surface-using-fix-bonds-in-materials-studio_7VwaIKRCSL2xIbROzHWVDw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Question about ZIF-8 model</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=8NbsB4y0T72htuy9RT5jTg"/> </div> <div class="content-description-container"> <div class="content-description"> Hello, I'm currently trying to model a ZIF-8 structure in Materials Studio 2024. I can see that ZIF-8 structure is in periodic boundary condition to maintain its 0 net charge. However, I consider using it as a "molecule" and construct a system containing several ZIF-8 structures via AC module. That means I will need to cancel its PBC right? In the pictures I attached here, I can modify the model from periodic one to non-periodic, but it won't give 0 net charge with Universal force field. I </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/question-about-zif-8-model_LNmVxpO4RviTOzaz_4CD8A" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Who can provide a script for calculating the total number of hydrogen bonds distributed along the Z-axis after molecular dynamics simulation </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi， I used MS's Forcite for molecular dynamics simulation, and now I want to count the total number of hydrogen bonds of water molecules in the z-axis direction and the number of hydrogen bonds when oxygen atoms face downwards and upwards. Can someone help me provide a Perl script. Thank you very much !!! </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/who-can-provide-a-script-for-calculating-the-total-number-of-hydrogen-bonds-distributed-along-the-z-axis-after-molecular-dynamics-simulation_EHFIffLETYWk45_OVpZSFg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Avoid gas entering the vacuum layer during Forcite NVT simulation </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, I am currently conducting molecular dynamics simulations using the Forcite module. The model contains a vacuum layer. Is there any way to prevent the water vapor phase molecules in the model from entering the vacuum layer during anneal and molecular dynamics simulations? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/avoid-gas-entering-the-vacuum-layer-during-forcite-nvt-simulation__vLEffnAQMOqeTr0Gi9x6w" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Crosslinking Problem </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> When I do crosslinking the output resutls is ; Need more xlinkers to achieve specified conversion </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/crosslinking-problem__Ht_bJalSY-99oU7J0U0Kg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> 21- step Equilibrium </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How can I do the 21-steps Equilibrium after the geometrical optimization of the polymers? What would you recommend on how to do this? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/21-step-equilibrium_mRhbbofcRZunkuBKDGMPmw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Crosslinking </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How can I do crosslinking in Material Studio 2020? I have a TMC and MPD monomers. I've done the construction in an amorphous cell. I really appreciate any help you can provide. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/crosslinking_zUI7pUo8SHCAPeSxa0jRXg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> interfacial tension script </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I need an interfacial tension script. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/interfacial-tension-script_IiPKQNDuTCiNrGJxbUBzUQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Dimers in COSMOtherm </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, Can COSMOtherm evaluate relative "conformer" weights of dimers instead of just monomers in a specific solvent? Meaning using a number of cosmo files, each related to a specific dimer, and treat such set of files as a conformer set, similar to what is done for monomers. Are there any additional considerations to take into account for this particular application? Thanks. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/dimers-in-cosmotherm_Hn7UDrJRSYWO5CyQwOgPQA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> COMPASS FF description </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear all, Hope you all have a good day! While looking into the COMPASS III force field, I found that n2a and n3a have the same description - nitrogen, sp2, aromatic. This seemed strange at first, but on second thought, I guessed that aromaticity requires pi-electrons, which originate from the p-orbitals. Therefore, n2a and n3a share the same description, and the only difference between them is whether the nitrogen forms two or three bonds. Could you please check if my understanding is </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/compass-ff-description_EMq-8dTFTpK5ztrLu9Lg4Q" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Pressure along z-direction </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear All, I need to apply pressure along the z-axis in the simulation box using the Forcite module. Could someone please explain how to do this? Thanks Hakkim </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/pressure-along-z-direction_XWYALTayRgmQFF0VbpJnzw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Zinc metal and Zn(110) surface using the COMPASS force field</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=JWJNYG1RS5WMoXWMqBXx-A"/> </div> <div class="content-description-container"> <div class="content-description"> unable to calculate the Force field Type for particle 'ZN1' The typing engine has been unable to assign a forcefield type. No typing rules found that match (except the wildcard '?'). The typing engine has failed to calculate a forcefield type for 1 particle. Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types). Unable to calculate energy and gradients. Geometry optimization finished with an error condition. This </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/zinc-metal-and-zn-110-surface-using-the-compass-force-field_NPG0BmHYQLWAtxsfDB9-tA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Question about using Forcite forcefields for Na₂O–SiO₂ molecular dynamics simulation </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I would like to ask whether the forcefields available in the Forcite module of Materials Studio are suitable for molecular dynamics simulations of silicate systems. Here is what I did: I used the Amorphous Cell tool with the COMPASS III forcefield to build a Na₂O–SiO₂ system containing about 500 atoms (O, Na, and Si in the correct ratio). Then I performed a geometry optimization in Forcite using COMPASS III. Next, I ran a dynamics simulation in Forcite (NVT ensemble, 1473 K, time step = 1 fs, </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/question-about-using-forcite-forcefields-for-na₂o–sio₂-molecular-dynamics-simulation_bvvuPb8FQ2GHQx-eivxHIg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> External Force </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> The value of ExternalForceStrength (ranging from 0 to 100) represents the magnitude of the applied external force field. And what does the value of ExternalForceZ (ranging from -100 to 100) represent? Is it a percentage of the ExternalForceStrength value in the Z-direction? In Materials Studio, is it possible to apply an external force within a specific segment along the Z-axis? For example, applying a force of 0.05 kcal/mol/Å in the Z-direction within the region of 50-70 Å? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/external-force_Tb6dPkW8RnWuhTOf0jKSrQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> ionic liquids building </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi All, I am trying to draw an ionic liquic and I stuck at point where I have to assign the anion and the cation. I don’t know how to assign the negative charge for one part and the positive charge for the other part. Thanks, </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/ionic-liquids-building_YJekg-d6TX25kJuZ_EU4LQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Adsorption Locator module, Al(111) surface</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=drtSkI_iTzmrSH-DcOzc4A"/> </div> <div class="content-description-container"> <div class="content-description"> Hello, I am performing adsorption calculations using the Adsorption Locator module in BIOVIA Material Studio. The simulation system consists of an Al(111) surface, 278 water molecules, 5 acid molecules, and one organic molecule, with a 5×5 supercell and a maximum displacement of 12 Å. The COMPASS force field was applied However, during the calculation, the following warning appears: I am employing the Adsorption Locator module to investigate the adsorption behavior of an organic compound on an </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/adsorption-locator-module-al-111-surface_0rEYJGyOQ92J0yJ3hPWhdQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Forcite Molecular Dynamics GPU Acceleration </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear users, I am currently using the Linux version of MS 2023 together with a perl-script.pl script on our supercomputer server to run molecular dynamics simulations with the Forcite module. I noticed that the 2023 version of Materials Studio supports GPU acceleration for Forcite molecular dynamics. However, I could not find clear information on how to enable or use GPU acceleration in the Linux version. Could you please provide guidance or documentation on how to properly activate GPU </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/forcite-molecular-dynamics-gpu-acceleration_voag01AaTUmXM8S4mXzr1Q" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Fractional free volume of polymers </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear Users, I have performed molecular dynamics (MD) simulations of a polymer–solvent system and need to calculate the fractional free volume (FFV). I calculated the FFV for both the polymer–solvent system and the pure polymer system, obtaining values of 20% and 70%, respectively. The 70% value seems like an artifact to me. Could anyone clarify whether FFV should be calculated from the polymer–solvent system or the pure polymer in such simulations? Thank you. Hakkim </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/fractional-free-volume-of-polymers_7Z63DdjPRuCZgUASNBQitQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Adsorption energy calculation using MC </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> When the adsorption energy of an organic compound on an Fe(110) surface was evaluated in the presence of 278 water molecules and five acid molecules using the Adsorption Locator module in Materials Studio, the calculated value was unexpectedly large (−3899 kcal·mol⁻¹). In contrast, when the same calculation was performed for the organic molecule in the absence of water and acid, the adsorption energy was much lower (−80.90 kcal·mol⁻¹). This discrepancy raises two important questions: first, what </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/adsorption-energy-calculation-using-mc_8qc1OPvTSlmVD9HTNhdDzA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Materials Studio calculated the molecular dynamics, RDF and MSD of transition metal extraction？ </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> When extracting transition metals with organic compounds, the force field in Materials Studio only includes the oxidation states of cobalt, nickel, and manganese, not their ionic states. Errors occur when constructing the AC box. How can the RDF and MSD be calculated for the molecular dynamics of the system? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/materials-studio-calculated-the-molecular-dynamics-rdf-and-msd-of-transition-metal-extraction？_1-9EpYLnRoSUhMIax3BJIQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Phase Analysis </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi everyone, how can I generate supercell with random atomic configuration for a selected composition of high entropy alloy </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/phase-analysis_Bj8NDaFpTAW8aEw-ydzIJg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Inquiry: Material Studio & Computational Materials Science Trainee Roles </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Subject: Inquiry: Material Studio & Computational Materials Science Trainee Roles Hello, I'm a final-year student in Metallurgy and Materials Science at COEP Technological University, Pune. My experience is in computational materials science, using tools like Quantum ESPRESSO, LAMMPS, and a foundational understanding of DFT. I'm very interested in using these skills in an industrial setting and have a few questions for the community How can a student like me get access to Material Studio for </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/inquiry-material-studio-computational-materials-science-trainee-roles_86DqRz_jR3uizRNjjUniAQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Open a GUI dialog box with perl </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, I just wrote a perl script with Materials Studio read some info from a text file. However, I have have to change manually the file name each time I want to use it. Does anyone know how I can open a graphical dialog box to search for the files I need and select them with the mouse? Thanks. Best, MCV </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/open-a-gui-dialog-box-with-perl_rpCX17TmSk6Il7IecVB9rg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">failed to continue job start</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=mK0WAPEPQ_qDNUaOoxbBlw"/> </div> <div class="content-description-container"> <div class="content-description"> Hello, I encountered the problem shown in the picture, which prompted this sentence. Setup of Managed Job halted due to changed Job status.Gateway communication is normal, but there seems to be a problem with file transfer. Do you experts have a solution? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/failed-to-continue-job-start_1e8Py2r-TKqg-2E84qD80A" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> FORCITE: job failure due to energy deviation during NVT dynamics </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS community, I am following these steps to run my MD Simulation: Amorphous cell to pack all the species in a periodic box. Forcite Geometry Optimization task to reduce the energy of the periodic box using SMART algo. Equilibrium dynamics run in NPT at 300K for 5ns with a time step of 1fs. Production dynamics run in NVT at 300K for 200ns with a time step of 2fs. I am increasing the time step to 2fs to reduce my computational time, but I am constantly getting an error: Dynamics calculation </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/forcite-job-failure-due-to-energy-deviation-during-nvt-dynamics_GDWLExq4S-CnmxFHhtXXmg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> I downloaded a script for simulating the glass transition temperature from the forum and ran it on my computer. </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I downloaded a script for simulating the glass transition temperature from the forum and ran it on my computer. But it keeps giving errors:'Can't call method "Trajectory" on an undefined value at -e line 165'.I have packaged the established polymer and script in the attachment. Please help me. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/i-downloaded-a-script-for-simulating-the-glass-transition-temperature-from-the-forum-and-ran-it-on-my-computer_jigFCG4oQt6zy6rDxV0N3A" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Find pattern tool (hiding cages around the atoms) </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I am using the Find Pattern tool to select molecules of my concern in a .xtd file (sometimes in .xsd file as well). Let's say I select 800 water molecules and create a Set from them. The question is, this tool creates cages around individual atoms of the molecule; how can I hide these cages in one go for all 800 water molecules? Please guide. Thanks in advance. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/find-pattern-tool-hiding-cages-around-the-atoms_1b3khOxDQ6GJuU3TqvoxAQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> FORCITE: Total Energy values after the NVT production run </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I recently ran a 200 ns NVT dynamics simulation (using the Forcite module), which generated a cell.txt file reporting the Final Total Energy as -26285.366 kcal/mol. To better understand this, I carried out two additional tasks: .xtd file: I ran the Energy task (Forcite module) on the .xtd file generated after the same 200 ns NVT run. The cell.txt file reported the total energy for all frames in this trajectory, with values ranging between -35000 and -36500 kcal/mol. Notably, </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/forcite-total-energy-values-after-the-nvt-production-run_px-kBZY5TGK0h4ql-BN-aQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> NVT Production run with a desired cooling rate </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I am willing to run a production run in the NVT ensemble while using a constant cooling rate of, let's say, 5 degrees Celsius per minute. Please guide me on how to do this. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/nvt-production-run-with-a-desired-cooling-rate_Av1l7UyWS5e8_Uq66KQEiA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-wiki color-wiki "></div> </div> <div class="activated-individual-content-title"> [Free Workshops] Building Polymer Networks, Reaction Modeling, Crystal Design, and Solvent Screening at BIOVIA Live 2025 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, There will be two complimentary workshops hosted by BIOVIA product experts at BIOVIA Live 2025, taking place in Dublin, Ireland, October 6–8. Workshop Time Instructor(s) Abstract Register Building Polymer Networks with Materials StudioMonday, October 6 1:30 PM – 4:30 PM @JC Learn how to construct and simulate complex polymer networks. This hands-on session will show you how to build 3D cross-linked polymer systems using the Reaction Finder tool or with ready-made protocols from the </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/wiki/biovia-materials-studio/free-workshops-building-polymer-networks-reaction-modeling-crystal-design-and-solvent-screening-at-biovia-live-2025_SSJsV8P3R6a53rRRv45uLg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Different version releases of COSMOtherm parameterisation </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, I did some reproducibility testing runs for solubility prediction in COSMOtherm 2023. I did two runs using the same inputs, temperature, method of prediction and reference value for solubility, same level of parameterisation (BP-TZPVD-FINE) but one released as version 20 and the other as version 23 (please see input files attached). This change in version resulted in a significant change in the predicted solubility values. The results from version 20 are much more in line with experimental </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/different-version-releases-of-cosmotherm-parameterisation_Yzri-dEGRc6Ov99S3uE12w" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> I downloaded a script for simulating the glass transition temperature from the forum and ran it on my computer. But it keeps giving errors. </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I downloaded a script for simulating the glass transition temperature from the forum and ran it on my computer. But it keeps giving errors:'Can't call method "Trajectory" on an undefined value at -e line 165'.I have packaged the established polymer and script in the attachment. Please help me. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/i-downloaded-a-script-for-simulating-the-glass-transition-temperature-from-the-forum-and-ran-it-on-my-computer-but-it-keeps-giving-errors_Yg8F2ybSSQ-PKICVrN-zcQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">script to batch-analyze optical properties</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=XWLo2FsCRuCbdSTUbdOi9Q"/> </div> <div class="content-description-container"> <div class="content-description"> Hi everyone, how can I use a script to batch-analyze optical properties and polarization directions, with the scissors operator values taken from a .txt file? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/script-to-batch-analyze-optical-properties_PUPxiQB8SAC4_UmOLJw7Tw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> BIOVIA Material Studio </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, i am Helal . How can i get BIOVIA Material Studio for DFT calculation? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/biovia-material-studio_WcJ84hv0QYiSXw30UTcfwA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">extract the band gaps via script</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=ursCqbOySw2hFOlFH0uolA"/> </div> <div class="content-description-container"> <div class="content-description"> I have already calculated many structures—how can I extract the band gaps via script? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/extract-the-band-gaps-via-script_t7gFXGbIQwO2BKgMMFrXpg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> borophene structure optimization by DFT </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> borophene structure optimization by DFT </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/borophene-structure-optimization-by-dft_e_yabLMFTjq8ffJGUxwuGw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Stress distribution question</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=C0hwG7thQt2nrOyZfMEiIw"/> </div> <div class="content-description-container"> <div class="content-description"> Hi guys, I wonder for an atomistic model, is it possible to see its 3D stress distribution, or the stress distribution of an atom set in Forcite modulus. Thanks </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/stress-distribution-question_swtPasd7SCS6eM7oHpAXcw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Calculate stress in a specified part not whole system? </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello everyone, I would like to calculate the stress of a specified part of my system because I want to remove the effects of fixed atoms on the stress. In Material Studio, the reported stress includes both fixed and unfixed atoms. I tried to follow the virial stress formulation according to the manual, but it did not work. Could you please help me figure out how to calculate the stress in a specified part? Thank you very much! </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/calculate-stress-in-a-specified-part-not-whole-system_qmgCoenUS--M23aFnT28ew" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> How to calculate the LogP with Materials Studio via ALogP98 method? </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, I am very interested in calculating the LogP of molecules using QSAR in Materials Studio. I found in a literature that the LogP data can be obtained by the AlogP98 method. Could you please tell me the specific operation steps in the software? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/how-to-calculate-the-logp-with-materials-studio-via-alogp98-method_-O-lU9eGR4qUY8QEOJrvgQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Gaussian Module in Materials Studio </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I am running a simple Geometry Optimization task on an .xsd file using the Gaussian module. I am using the DFT method, basis set 6-31G, and exchange correlation B3LYP. "Electron Density" and "Electrostatics" were swicthed on under the Properties tab. After running the task, it displays "The job has failed". The task generates only one output file with an extension .ginf. I am copying and pasting the content of that file. Surprisingly, I could not find any error message within </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/gaussian-module-in-materials-studio_YwzWbAM9Tx-LDGxXP7pzAw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Separation of two trajectory files. </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I performed a 500 ps NPT run in Materials Studio to equilibrate the system, followed by a 5000 ps NVT production run. For the production run, I used the .xtd file generated from the 500 ps equilibration and appended the two trajectories using the Restart option. As a result, both trajectories are now combined into a single .xtd file. Is there a way to separate them back into individual trajectories? Additionally, suppose I have a trajectory file of 100 ns, but I want to </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/separation-of-two-trajectory-files_ppYkMBcrQLOk-usOJOFfqA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> How to enable DFT-D3 and DFT-D3(BJ) dispersion corrections in CASTEP? </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear CASTEP Support Team, I am currently using CASTEP (version [insert version, e.g., 2020]) for DFT calculations and need to incorporate dispersion corrections for van der Waals interactions. Specifically, I would like to implement the Grimme’s DFT-D3 and DFT-D3(BJ) (Becke-Johnson damping) schemes in my simulations. Could you kindly provide guidance on the following: Required Input Parameters: How are the C6 coefficients, damping function, and cutoff radii defined in CASTEP for DFT-D3 and </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/how-to-enable-dft-d3-and-dft-d3-bj-dispersion-corrections-in-castep_80IoO7xmQ3-hflWNqoJHqw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Materials Studio Training Registration </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello everyone, I’m interested in enrolling in Materials Studio training aligned with the courses listed in your course catalog. Could you please share the registration process, upcoming schedules, and pricing/licensing details? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/materials-studio-training-registration_cEx4J46MQdGV4CI_uxfZvg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CASTEP MEP error </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear all, Hope you all have a great day. I tried CASTEP MEP calculation, but it always fails with the same error message. "Cold fusion diagnosed - STOP. Energy and limit: -1517247.537 -1000000.000" The details are below: System (bulk hopping path) Material: Bulk ceria (CeO₂), cubic fluorite–type supercell, a = b = c = 10.9956 Å, α = β = γ = 90° (3D PBC, no vacuum). Composition: 94 atoms total — Ce 32, O 62 (i.e., O-deficient vs. the 2×2×2 fluorite cell; two O vacancies present). </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-mep-error_pnGinvtyTfme8Q5QuvT5SQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> how to represent the A-site mixed occupancy in a Crystal Structure </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello dear all. Please, how do I represent the A-site mixed occupancy of 1.1 Nitrogen, 1 Carbon and 6 Hydrogen Atoms in the I4cm Tetragonal MA₀.₉₅GA₀.₀₅PbI₃ Crystal Structure knowing that no fractional atoms exist in a single unit cell? In fact I want to see the effect of GA composition when mixed with MA cation in MAPbI3... So I will need to do that process a couple of time when changing the GA proportion into the A-site cation of perovskite. Your help will be highly appreciated </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/how-to-represent-the-a-site-mixed-occupancy-in-a-crystal-structure_U0bCyQw8QUWWQ2Tt9N38vg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Converting .xtd/.car Files to LAMMPS .data </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I’m currently working on a crosslinked polymer system that I’ve built and equilibrated in Materials Studio. I’m trying to convert my model (in .xtd / .car format) to a LAMMPS .data file for simulation, but I don’t have access to the Pipeline Pilot Run LAMMPS MD protocol. Would anyone with a Pipeline Pilot license and access to this protocol be willing to help me convert a few files? I can share the .xtd and .car files directly, and would greatly appreciate the help. I’ve tried using msi2lmp with </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/converting-xtd-car-files-to-lammps-data_qASFGJ4sR3m1v5DORkbKKQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Forcefield for Naphthalene </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I want to simulate pure Naphthalene in Materials Studio at 20 °C and 1 atm. In the NPT ensemble, the density tends towards 0. The forcefield used for it was COPMASS III. What should I do? Additionally, I also checked other force fields like COMPASS and Universal, but it didn't work. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/forcefield-for-naphthalene_rL871F5_TN6Kvrj50ndSiA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Interaction energy using DFT</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=mfzNymxzRo-j0qLQoSBlnA"/> </div> <div class="content-description-container"> <div class="content-description"> Dear MS Community, I came across a research paper,https://pubs.acs.org/doi/10.1021/acs.cgd.7b00163. In this paper, the authors have calculated the binding interaction energy using DFT in Gaussian 09 software. For geometry optimization, they used the B97-D3 Grimme function with the Gaussian-type 6-31(d,p) basis set. And for energy calculations, they used the double hybrid B2PLYP-D3 function with def2-QZVPP as the basis set. They calculated the Interaction Energy (IE) for API with different </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/interaction-energy-using-dft_GpL0Y2_DScSNG7bfOhe3PA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Need to calculate mechanical loss(tan delta) </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How do I use Materials Studio to calculate mechanical losses for cross-linked polymers, is there a script to implement it? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/need-to-calculate-mechanical-loss-tan-delta_Wvcr0PMQRj-YN2J9MJaGpQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Xlink.pl The open ring is not working. </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello. I'm trying to do a crosslinking simulation for an epoxy polymer. If you check all options again, the crosslinked model will not open the epoxide ring. I'd appreciate it if you could check it out. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/xlink-pl-the-open-ring-is-not-working_alpsA0EpRSSLEtr0LDPe7A" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CEF update </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> I am getting a message that an update is required for the CEF when I launch 3D Annotation Insight desktop shortcut. The problem is that I can't figure out how to update that. Any help would be greatly appreciated. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/cef-update_WUCW3apeSma8EbWJCfAeRw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Effect of Surface Calculation on Atoms Positioned on Lattice</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=8lBAJYWMRq2msIXfjhQwWA"/> </div> <div class="content-description-container"> <div class="content-description"> Dear all, I hope this message finds you well. I would like to share a recent issue regarding the (100) surface calculation of a vanadium nitride structure using the DMol3 module. The default cutting plane for the surface had u and v vectors set as u (0, 0.5, -0.5) / v (0, 0.5, 0.5). However, in order to preserve the original shape modelled previously, I modified the vectors to u (0, 1, 0) / v (0, 0, 1). I will attach images and the xsd file to illustrate the difference between the two surface </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/effect-of-surface-calculation-on-atoms-positioned-on-lattice_jAjfYqW_Ql-lmYE4l9uavA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Molecular Selection </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello Everyone, I just wanted to know, is there any way to select all same molecules within amorphous cell? I need to perform concentration analysis. I have tried selection through forcefield type but some other atoms get selected during forcefield type selection. Thanking in Advance </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/molecular-selection_Jojszk20RPyag7OLhjyVxQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Material studio download </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> How can I get the material studio, download link. I have the licence in my lab </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/material-studio-download_MIxQpVVbQ56Sd7QKsUI57w" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> installation quarry </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Can I install Material Studio in my Windows system? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/installation-quarry_q6V9dkcVQBiASbkD6utX2Q" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Free volume calculation script </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, friends of the community. I need a script about xtd free volume calculation ＋ analysis function. Thank you very much. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/free-volume-calculation-script_xAvAxH08RdadYSlQwcIVnQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Calculate the dielectric constant script using the dipole moment </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello users in the community, I am using a script that uses the dipole moment to calculate the dielectric constant of polypropylene, why is it calculated to be about 1.2, but the experimental value is 2.2-2.3? And the dielectric constant calculated by this script is 24.4, which is far from the experimental value of 36-38, anyone can answer my question thank you. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/calculate-the-dielectric-constant-script-using-the-dipole-moment_nvZiahCrRcGDGT3yynNkGw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Radius of Gyration Issue</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=VoOeNqeIQqW_dG_NHLOHUA"/> </div> <div class="content-description-container"> <div class="content-description"> Hi everyone, I'm performing Dissipative Particle Dynamics (DPD) simulations using the MesoDyn module in BIOVIA Materials Studio 2022 (version 22.1.1.11). My system consists of PNIPAM polymer chains grafted onto a silica substrate, with water as the solvent. I aim to study the temperature-dependent conformational changes of the polymer by calculating the radius of gyration of PNIPAM chains from trajectories obtained at different temperatures (278 K, 298 K, and 308 K). However, when I attempt to </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/radius-of-gyration-issue_n6wCqrU1QYuDZhGVftxQmg" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Encapsulation Studies </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, How do I perform encapsulation studies of OPV in Materials Studio? Thanks. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/encapsulation-studies_EiA0eoVqQLu7f2szJDBUzA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> DMol3 Optimization Problem: How to solve? </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear Community members, I am optimizing an Organic simple-structure in 3D atomistic file. During Optimization calculation gives the following error. Can anybody suggest how to solve it? Probably it is a very silly mistake, however, I am unable to resolve it after several trials. The message was: Publications of specific relevance to this calculation: Density functional: PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) Spin unrestricted calculation The Generation and </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/dmol3-optimization-problem-how-to-solve_w6Sb4pT7S4qQaCaIKOgX5A" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Biovia Draw 2025 Academic Edition is not detected by Biovia Desktop Connector 2025 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hello, does anyone have the same issue ? On a fresh install of windows 11 pro 24h2 64-bits, fully up-to-date, i've installed the new version of Biovia Draw Academic Edition (25.1.0.2318) and the Desktop Connector in version 25.1.0.312. Biovia desktop connector does detect, Marvin, office and ChemDraw, but it does'nt detect at all Biovia Draw (either in 64-bits and in 32-bits, i tried to install the 32-bits version in-place of the 64-bits as it was not detected, but does the same) It does </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/biovia-draw-2025-academic-edition-is-not-detected-by-biovia-desktop-connector-2025_l9U17K0cQAeipxezMfAv6Q" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Resolve an error while running calculation on MS </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> i cannot run the calculations on material studio using any module.i found an error "Can't create a job for the server:Forcite. This computer was unable tocommunicate with the computer providing the server". please help me to resolve this. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/resolve-an-error-while-running-calculation-on-ms_j7bDfDQOTTG-a0nqkwmufA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Construction of kerogen pore model in MS software ; the process of gas-water displacement in pores</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=xQvY8F8RQy-7aFrqSv7tJg"/> </div> <div class="content-description-container"> <div class="content-description"> Hello experts, everyone. I am now ready to study the mechanism of gas-water competitive adsorption in shale / coal, and encounter two obstacles in the process of research. First, it is necessary to simulate the gas-water distribution characteristics of different pore models in kerogen cells, such as slit-type, circular, square, and triangular pores ( Fig.1 ). How to construct the pore morphology in MS software ? Secondly, for the constructed fracture-type pores, we want to realize the dynamic </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/construction-of-kerogen-pore-model-in-ms-software-the-process-of-gas-water-displacement-in-pores_bqlhiMuxQSuBukUvgxtLRA" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Plotting partial density of states dxy, dxz, dyz, dx2−y2, dz2 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Hi, I would like to plot the partial density of states in terms of dxy, dxz, dyz, dx2−y2, dz2. Currently, in CASTEP, we can plot PDOS as s, p, d and f orbitals versus energy But, I would like to plot only d-orbital, but in the form of as t2g and eg orbitals (dxy, dxz, dyz, dx2−y2, dz2). Any manual calculations needs to be done using the PDOS we get? If yes, could any one help me please with this. Thank you </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/plotting-partial-density-of-states-dxy-dxz-dyz-dx2y2-dz2_OT7NsvhKRdarFUHX-DGaEQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">Young's modulus</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=T6rzrFjXS9KukVK1ZBvBaQ"/> </div> <div class="content-description-container"> <div class="content-description"> When using the forcite module to calculate Young's modulus, why do negative values appear? Can the forcite module be used to calculate the Young's modulus of polymers, or is it only applicable for calculating the Young's modulus of crystals? </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/young-s-modulus_0mubYADETK2Dt9YWGh-Gqw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> MS独立控温脚本如何写 </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> 研究初始温度的液滴在一个环境条件下的蒸发 </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/ms独立控温脚本如何写_KMJ_pCt6TqGk9rcJxcpBCw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title">How to set salt in solid-liquid module</div> </div> <div class="activated-individual-content-description-with-thumbnail"> <div style="border-top: 1px solid #D1D4D4; width: 100%;"></div> <div class="content-preview-image"> <img class="content-thumbnail" src ="https://3dswym.3dexperience.3ds.com/media?id=nDcaam0hSK2eoUFapzqrzA"/> </div> <div class="content-description-container"> <div class="content-description"> we are trying to find eutectic points for low eutectic solvents by COSMOtherm 2020. The examples in the guidebook have been reproduced perfectly. But there is no mention of how to set up a salt compound like choline chloride. Choline chloride, the primary solvent, is present in the TZVPD database as the cations choline_cation and CL_anion. I've looked at all the community articles about ‘choline chloride’, “DES” and ‘deep eutectic solvent’, and so on. etc. I didn't find any explanation. I've </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/how-to-set-salt-in-solid-liquid-module_8peN3G8eT4aH4W_lCxPvoQ" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> Materials Studio on Supercomputer </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear MS community, My lab purchased Materials Studio last year in March 2024, and it was successfully installed on our personal workstation. I wanted to know if we can utilize our institute's Supercomputer to run the software without actually installing on it. We just want to use the advanced computing power of the Supercomputer to run our simulations faster. Please let me know the procedure. Regards. </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/materials-studio-on-supercomputer_J5SpF3YSQMad-vvFBls7Mw" >See more</a></span> </div> </div> </div></div><div class="activated-individual-content-container"> <div class="activated-individual-content-header"> <div class="activated-individual-content-icon"> <div class="fonticon fonticon-question color-question "></div> </div> <div class="activated-individual-content-title"> CASTEP Band Structure </div> </div> <div class="activated-individual-content-description"> <div style="border-top: 1px solid #D1D4D4"></div> <div class="content-description-container"> <div class="content-description"> Dear all, I would like to understand how CASTEP in Materials Studio converts the raw band structure data from the output file foo.bands into the format used for plotting the band structure, which can be exported as a CSV file. I am not looking for the script used in this conversion or the plotting itself; rather, I want to understand how to manually perform this conversion. Specifically, I am interested in the step-by-step calculations involved, so that I can verify the first few data points </div> <div class="activated-individual-community-see-more-container with-summary"> <span class="activated-individual-community-see-more"><a href="https://3dswym.3dexperience.3ds.com/en/question/biovia-materials-studio/castep-band-structure_nWBpVzWvQlaNZXBXMUAqFg" >See more</a></span> </div> </div> </div></div> </div>  <div class="pagination-container web"> <div class="pagination" id="pagination"></div> </div> <div class="pagination-container mobile" style="max-width:174px;"> <div class="pagination" id="mobile-pagination"></div> </div> <div class="combined-footer"> <div class="compass-footer-container-sm" style="background: transparent url('https://3dswym.3dexperience.3ds.com/assets/images/compass-footer-background.png') 0% 0% no-repeat padding-box; background-size: cover"> <div class="compass-footer-container-sm-top"> <div class="compass-footer-image-sm"> <img class="compass-light-img" src="https://3dswym.3dexperience.3ds.com/assets/images/compass-light.png" /> </div> <div class="compass-footer-signin-container-outside-sm"> <div class="compass-footer-signin-container-sm">Explore <span>BIOVIA Materials Studio</span></div> <div class="compass-footer-message-sm">View comments, discover new content, interact with peers & contribute to the community</div> </div> </div> <div class="compass-footer-login-sm"> <div> <button class="compass-footer-login-btn-sm" onclick="location.href = 'https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/home'">Log in</button> </div> <div> <button class="compass-footer-create-account-btn-sm" onclick="location.href = 'https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/home'">Create an account</button> </div> </div> </div> <div class="compass-footer-container" style="background: transparent url('https://3dswym.3dexperience.3ds.com/assets/images/compass-footer-background.png') 0% 0% no-repeat padding-box; background-size: cover"> <div class="compass-footer-image" style="background: url('https://3dswym.3dexperience.3ds.com/assets/images/compass-light.png') 0% 0% no-repeat padding-box;"></div> <div class="compass-footer-banner"> <div class="compass-footer-signin-container"> <div>Explore <span>BIOVIA Materials Studio</span></div> </div> <div class="compass-footer-login"> <div class="compass-footer-message">View comments, discover new content, interact with peers & contribute to the community</div> <div class="compass-footer-buttons"> <button class="compass-footer-login-btn" onclick="location.href = 'https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/#home'">Log in</button> <button class="compass-footer-create-account-btn" onclick="location.href = 'https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/#home'">Create an account</button> </div> </div> </div> </div> <div class="footer" style=" background: #F4F5F6 0% 0% no-repeat padding-box;"> <a class="footer-options footer-span-exp" href="https://www.3ds.com/3dexperience">About <strong>3D</strong>EXPERIENCE Platform </a><a class="footer-options" href="https://3dswym.3dexperience.3ds.com/legal?tab=terms">Terms Of Use </a><a class="footer-options" href="https://3dswym.3dexperience.3ds.com/legal?tab=privacy">Privacy Policy </a><a class="footer-options" href="https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/home">Cookies </a> </div> </div></body><script> const totalPages = 50; const pagination = document.getElementById("pagination"); function createPagination(currentPage) { pagination.innerHTML = ""; /* Previous Button */ const prev = document.createElement("span"); prev.className = `fonticon fonticon-chevron-left page-item ${currentPage === 1 ? "disabled" : "" }`; prev.onclick = () => { if (currentPage > 1) createPagination(currentPage - 1); window.location.reload(); window.scrollTo(0, 0); }; pagination.appendChild(prev); if (totalPages <= 9) { /* If few pages, show all */ for (let i = 1; i <= totalPages; i++) { createPageItem(i, currentPage); } } else { if (currentPage <= 7) { /* Show 1 to 7 */ for (let i = 1; i <= 7; i++) { createPageItem(i, currentPage); } /* Ellipsis */ const dots = document.createElement("span"); dots.textContent = "..."; dots.className = "page-item disabled"; pagination.appendChild(dots); /* Last page */ createPageItem(totalPages, currentPage); } else if (currentPage >= totalPages - 6) { /* Show first page */ createPageItem(1, currentPage); /* Ellipsis */ const dots = document.createElement("span"); dots.textContent = "..."; dots.className = "page-item disabled"; pagination.appendChild(dots); /* Show last few pages */ for (let i = totalPages - 6; i <= totalPages; i++) { createPageItem(i, currentPage); } } else { /* Show first page */ createPageItem(1, currentPage); /* Ellipsis */ const dots1 = document.createElement("span"); dots1.textContent = "..."; dots1.className = "page-item disabled"; pagination.appendChild(dots1); /* Show current -1, current, current +1 */ for (let i = currentPage - 1; i <= currentPage + 1; i++) { createPageItem(i, currentPage); } /* Ellipsis */ const dots2 = document.createElement("span"); dots2.textContent = "..."; dots2.className = "page-item disabled"; pagination.appendChild(dots2); /* Last page */ createPageItem(totalPages, currentPage); } } /* Next Button */ const next = document.createElement("span"); next.className = `fonticon fonticon-chevron-right page-item ${currentPage === totalPages ? "disabled" : "" }`; next.onclick = () => { if (currentPage < totalPages) createPagination(currentPage + 1); window.location.reload(); window.scrollTo(0, 0); }; pagination.appendChild(next); /* update url based on .active */ updateURLFromActivePage(); } function createPageItem(page, currentPage) { const pageItem = document.createElement("span"); pageItem.textContent = page; pageItem.className = `page-item ${page === currentPage ? "active" : ""}`; pageItem.onclick = () => { createPagination(page); window.location.reload(); window.scrollTo(0, 0); }; pagination.appendChild(pageItem); } function updateURLFromActivePage() { const activePage = document.querySelector(".page-item.active"); if (activePage) { const page = parseInt(activePage.textContent.trim()); const url = new URL(window.location.href); const pathParts = url.pathname.split("/"); const baseUrl = pathParts.slice(0, pathParts.indexOf('community') + 2).join('/'); url.pathname = `${baseUrl}/${page}`; window.history.pushState({}, "", url.href); } } /* on refresh, read last visited from url */ const baseUrlIndex = window.location.pathname.split('/').indexOf('community'); const initialPage = parseInt(window.location.pathname.split('/')[baseUrlIndex + 2]) || 1; if(totalPages > 1) { createPagination(initialPage); } /* createPagination(1); */ /* ================ MOBILE PAGINATION ==================*/ if (window.matchMedia("(max-width: 767px)").matches) { const mobPagination = document.getElementById('mobile-pagination'); function getCurrentPage() { const pathParts = window.location.pathname.split('/'); const pageIndex = pathParts.findIndex(p => p === 'community'); const page = parseInt(pathParts[pageIndex + 2]); return isNaN(page) ? 1 : page; } let currentPage = getCurrentPage(); function createMobilePagination() { mobPagination.innerHTML = ''; /* Mobile Previous Button */ const mobPrev = document.createElement('span'); mobPrev.className = `fonticon fonticon-chevron-left page-item ${currentPage === 1 ? 'disabled' : ''}`; mobPrev.style = 'text-decoration: none'; mobPrev.onclick = () => { if (currentPage > 1) { currentPage -= 1; createMobilePagination(); updateUrl(); window.location.reload(); window.scrollTo(0, 0); } }; mobPagination.appendChild(mobPrev); /* Current page item */ const currPageItem = document.createElement('span'); currPageItem.textContent = currentPage; currPageItem.className = 'page-item active'; currPageItem.style = 'cursor: default'; mobPagination.appendChild(currPageItem); /* Of */ const ofConnector = document.createElement('span'); ofConnector.textContent = ' of '; ofConnector.className = 'of-connector disabled'; mobPagination.appendChild(ofConnector); /* Total pages item */ const lastPage = document.createElement('span'); lastPage.textContent = totalPages.toString(); lastPage.className = 'total-pages'; mobPagination.appendChild(lastPage); /* Next Button */ const mobNext = document.createElement('span'); mobNext.className = `fonticon fonticon-chevron-right page-item ${currentPage === totalPages ? 'disabled' : ''}`; mobNext.onclick = () => { if (currentPage < totalPages) { currentPage += 1; createMobilePagination(); updateUrl(); window.location.reload(); window.scrollTo(0, 0); } }; mobPagination.appendChild(mobNext); /* update url based on current page */ function updateUrl() { if (currentPage) { const page = currentPage; const url = new URL(window.location.href); const pathParts = url.pathname.split("/"); const baseUrl = pathParts.slice(0, pathParts.indexOf('community') + 2).join('/'); url.pathname = `${baseUrl}/${page}`; window.history.pushState({}, "", url.href); } } } if(totalPages > 1) { createMobilePagination(); } }</script><script> /** Returns corresponding language code */ const languageMap = { 'English': 'en', 'Français': 'fr', 'Deutsch': 'de', 'Español': 'es', 'Èeština': 'cs', 'Italiano': 'it', '日本語': 'ja', '한국어': 'ko', 'Português Brasileiro': 'pt-BR', 'Pусский': 'ru', '简体中文': 'zh', '繁體中文': 'zh-TW', 'Polski': 'pl' }; /** Updates URL with language code in it once language is selected */ function updateLanguageInURL(lang) { lang = languageMap[lang] ? languageMap[lang] : 'en'; const url = new URL(window.location.href); const pathname = url.pathname; /* Remove any existing language prefix (/fr or /en) */ const newPath = pathname.replace(/^\/(zh-TW|pt-BR|en|fr|de|es|it|ko|ru|zh)(?=\/|$)/i, ""); /* Construct new path with language code prefix */ const updatedPath = `/${lang}${newPath}`; /* Update URL without reloading the page */ history.pushState(null, '', updatedPath + url.search); } document.addEventListener('DOMContentLoaded', function () { /** ------------------------------------------------------------------------- Logic for displaying of dropdown on click of Lang dropdown menu activator ------------------------------------------------------------------------- */ const languageButton = document.querySelector('.language-popover-activator'); const languageOptions = document.querySelector('.language-popover-body'); languageOptions.style.display = 'none'; /* Load the selected language from local storage */ let selectedLanguage = localStorage.getItem('selectedLanguage'); /* Check the URL for the language code */ const urlLang = window.location.pathname.split('/')[1]; if (urlLang && Object.values(languageMap).includes(urlLang)) { selectedLanguage = Object.keys(languageMap).find(key => languageMap[key] === urlLang); } document.querySelector('.language-popover-activator .current-language').textContent = selectedLanguage ? languageMap[selectedLanguage].toUpperCase() : 'EN'; updateLanguageInURL(selectedLanguage); languageButton.addEventListener('click', function () { languageOptions.style.display = languageOptions.style.display === 'none' ? 'block' : 'none'; }); document.addEventListener('click', function (event) { if (!languageButton.contains(event.target) && !languageOptions.contains(event.target)) { languageOptions.style.display = 'none'; } }); /** -------------------------------------------------- Logic for displaying selected language in dropdown -------------------------------------------------- */ const languageOptItems = document.querySelectorAll('.language-popover-body li'); if (selectedLanguage) { languageOptItems.forEach(option => { if (option.textContent === selectedLanguage) { option.classList.add('item-selected'); } }); } else { /* Default to English if no selection is saved */ languageOptItems[0].classList.add('item-selected'); } languageOptItems.forEach(option => { option.addEventListener('click', function () { /* Remove the 'selected' class from all options */ languageOptItems.forEach(opt => opt.classList.remove('item-selected')); /* Add the 'selected' class to the clicked option */ this.classList.add('item-selected'); document.querySelector('.language-popover-activator .current-language').textContent = languageMap[this.textContent].toUpperCase(); updateLanguageInURL(this.textContent); window.location.reload(); }); }); });</script><script> const scrollToTopBtn = document.getElementById("scrollToTopBtn"); window.onscroll = function () { if (window.scrollY > 200) { scrollToTopBtn.style.display = "block"; } else { scrollToTopBtn.style.display = "none"; } }; function scrollToTop() { window.scrollTo({ top: 0, behavior: "smooth" }); } scrollToTopBtn.addEventListener('click', () => { scrollToTop(); });</script></html>