Hello everyone, regarding the choice of barostats and thermostats, are there any recommendations for equilibration and production? Berendsen as a barostat is often considered unsuitable for the production phase, while Parrinello can change the shape of the AC. So, would Andersen be a good choice?

Is there a way to only optimize hydrogen atoms in a DFTB+ optimization (freezing everything else)? Thanks

Hello, I am doing some COSMOtherm calculations with the goal of screening solvents for a target solute. Some of the molecules I need to use are not in the database, so I am creating the cosmo files in Turbomole. For that, one must select the solvation media in which the molecule will be optimized. I ran some tests and noticed that depending on the solvation media I use, the "ranking" of my solvents concerning the solute changes, leading me to different conclusions on what would be the best

Hello, forgive me for the simple question. This paper reported a CD-COF with no cif. I believe they built the COF in MS - Can someone please explain how to build this COF in a step by step method and simulate pxrd pattern.

I want to use amorphous cell construction moduel to build a nematic liquid crystalline phase which is consited of a small molecule, but i don`t know how to define Mesogen set. Please help me!!!

Hello Everyone， I'm trying to simulate a membrane filtrarion process use Material studio 2023 forcite module, but I don't have the external force script, is there anyone can upload the script? Thanks. By the way, I want to know wether the external force script can use with the electricfield script at the same time? (I mean I want run both of the two script in a same perl) Thank you Zhiyou Pu

Hello everyone, I’m reaching out to ask for some help with Materials Studio 2023 (MS23). I’m working with a large set of COF structures (.xsd files) and would like to run Forcite Anneal in an automated/batch manner. I can set all the annealing parameters correctly in the MS23 GUI, but I’m not sure how to write a reliable MaterialsScript (Perl) batch annealing script that can loop through many .xsd files, run Anneal, and save the outputs (e.g., the anneal trajectory and the final structure). If

Dear all, I would like to ask why the dielectric constant calculated using forcite->analysis is very small. For polypropylene (which should be around 2.2), the calculated value is only about 1.010. Is it because my simulation time is too short (1000 ps)? Forcefield: COMPASS III Ensemble: NPT Temperature: 300 K Pressure: 1e-4 GPa Time step: 1 fs Total simulation time: 1000 ps Frame output every: 2000 steps Thermostat: Nose (default) Barostat: Berendsen (default) Thanks for reading and answering.

Hi All, I am a DMol3 beginner and my main goal in using it is to extract activation energy and heat of reaction to use for my epoxy/amine crosslinking script. I plan to get these properties for reactions between DGEBA, TGDDM, 44DDS, 33DDS, and a few other sustainable epoxies. My question is, for these molecules and their reactions, what would be the best functional to use to get the properties I desire? Thank you in advance!

I am currently an M.Sc. researcher working on the design and theoretical investigation of novel covalent organic framework (COF) materials. My primary requirements include periodic structure building, geometry optimization, and atomistic simulations of COFs. In addition, a key component of my work is the simulation of powder X-ray diffraction (PXRD) patterns for newly designed COFs to support structural assignment and comparison with experimental PXRD data. Is Biovia Materials Studio the right

Hai all I am new to material studio and I am using it to build a electron transport device using a2D material SiC nanosheet and perform simulation using Dmol3. I have tried building the same by following tutorials but failed. The run option in dmol3 is not show ng I first optimised my sic nanosheet and cleaves it to build 2 electrodes and then used transport device to connect them. Can someone one help me in doing the same

i need the code Castep to calculate the elastic constants

I want to scan potential conformers of Cyclohexane for polymorph calculations. I was trying to use conformer module to get local and global minima as given in the tutorial. Linear chains there is no issues, while in ring flipping cases i find a problem defining the ring closure torsions. However, tutorial is not clear to define parameters to arrive diff conformers. Kinldy help for the same

Dear All: Please, I need the molecular structure of cellulose nanocrystal/Zn–Al layered double hydroxides (CNC/ZnAl-LDH). If anyone has, I will appreciate it if he could share it Thanks

Hi everyone, I am using Materials Studio 26.1 and am unable to find Pseudopotentials like PAW. They are also missing in the resource (potential) directory. How can I get them? Thank you for response

I'm trying to build a CNT-reinforced epoxy vitrimer composite using Amorphous Cell but consistently encountering packing failures. The goal is to pack a DGEBA/AFD polymer matrix around a centered, periodic (12,12) armchair SWCNT while excluding the CNT interior. System Details: CNT: (12,12) armchair, periodic, 37 repeat units, ~91 Å length Box: 91×91×91 Å orthogonal cell Matrix: DGEBA + AFD (2:1 molar ratio) Forcefield: pcff_30 Materials Studio 2025 Approaches Tried: Attempt 1: Packing with

Dear all, I'm a new user of Materials Studio (MS) and need an automated script for the CASTEP module to calculate cutoff energy and k-points for a convergence test. Could anyone help me with this? Thank you.

Dear All, I attempted to build a polyamide network by crosslinking MPD and TMC (150:100) using the Materials Studio crosslinking tutorial. I followed the steps below: From the User Menu: • Import the script into a Materials Studio project • Open Tools | Scripting | Library and add it to your My Favorites library • In the User Menu tab of the same dialog, click Import and select “User Menu.xml” in the file browser • With an appropriately prepared structure open, select User | Simulate | Crosslink

Hello all, I am confronted to difficult analysis task (at least for me) on my trajectory file. I am studying coarse-grained molecules that are initially configured in 2 aggregates using droplet formers, on each sides of a rectangular box (one at x= 0.25, the other x = 0.75 along the longest dimension of this rectangular box). Everywhere else inside the box are solvent beads. My goal is to track in time the number of beads in both aggregates, that will evolve continuously. The tricky part is

Hey，guys，I want to find a script that can be applied in the light curing crosslinking system，The raw material is a low molecular weight polymer with double bonds at the end groups, which polymerizes into a cross-linking system through free radical mechanism. During the reaction process, small molecule double bond compounds are also used as diluents.

Hello everyone, I have obtained the MD result file (.xtd) using the Forcite module. I would like to use a script to calculate the proportions of the three solvation structures—SSIP, CIP, and AGG—in my system. My rough idea for the script is as follows: first, define the necessary variables; then specify the starting frame, ending frame, and step size for the calculation. Next, extract the starting frame and save it as an .xsd file. For the .xsd file, the analysis would proceed as follows: in my

Hello, teachers. I would like to use MS to simulate the stability of the insoluble complex formed by phytic acid and trivalent iron. Could the free energy be calculated using DFT? Are there any other methods? What exactly should be done?

Hello all, I am currently looking at the implementation of electrostatics in my DPD simulations and would like to assign smeared partial charges to the beads of neutral mesomolecules, but can't find anything related to this apparoach in the 2025 documentation. Can someone provide assistance ? Kind regards,

Hello, teachers. I am a beginner in MS and I am currently learning to build a cross-linking model. May I ask if after building the monomer model and adding the force field and charges, do I need to optimize the geometry of the monomers? I know that for the subsequent construction of the AC model, geometric optimization is required before using the script for cross-linking. Therefore, I have some doubts about the geometric optimization.

Any free version of Material Studio?

i am working with forcite module and run energy,Geometry Optimization or Dynamic.but after the task running an error occurred. the error is 'an error occurred execution of MatServer'.I haven't encountered it when i work with Castep,DMol3 and Adsorption Locator.What is that error and how can i fix it.plz help me thank you for your attention

May I ask if it is possible to share Forcite's dielectric constant script (script from tracking file analysis)? Thank you all.

Hello. I've been running into an issue with the geometry optimization not stopping even after reaching the energy and gradient convergence criteria. This is random, and sometimes it does stop. Most of the times, however, the optimization continues until the maximum number of steps is reached. Here is the input file (I am using Materials Studio 2023): # Task parameters <-- Calculate

BIOVIA TURBOMOLE 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA TURBOMOLE 2026 including the release's supported operating systems, enhancements and fixed defects. https://www.3ds.com/support/documentation/t74-2025-notification-regarding-biovia-turbomole-2026

BIOVIA COSMOquick 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA COSMOquick 2026 including the release's supported operating systems, enhancements and fixed defects.

BIOVIA COSMOconf 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA COSMOconf 2026 including the release's supported operating systems, enhancements and fixed defects. https://www.3ds.com/support/documentation/t70-2025-notification-regarding-biovia-cosmoconf-2026

BIOVIA COSMOplex&perm 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA COSMOplex&perm 2026 including the release's supported operating systems, enhancements and fixed defects.

BIOVIA COSMObase 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Notes informs you about BIOVIA COSMObase 2026 including the release's supported operating systems, enhancements and fixed defects. How to contact BIOVIA Support If you have any questions, please contact BIOVIA Support.

BIOVIA COSMOtherm 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: 2026 Level: BIOVIA 2026 Golden Fixes for this level: N/A The following Technical Note informs you about BIOVIA COSMOtherm 2026 including the release's supported operating systems, enhancements and fixed defects. How to contact BIOVIA Support If you have any questions, please contact BIOVIA Support.

Hello Dear teachers I would like to calculate the percentage of each solvation structure in the solvation sheath of the electrolyte in MS. I hope that you, dear teachers, can provide some relevant perl scripts. I would like to thank all the teachers in advance for their help and generosity.

Hello every one Please, I would like your guidance. When performing my calculations for electronic band structures, I made my structure P1 while doping it with another molecule. I would like to have the symmetry (not P1) after the geometry optimization. How is it possible to convert a P1 to a symmetry (or to apply symmetry) during geometry optimization? Is there any workflow (any Module is okay) or recommandation I can get from you? To be more clear, this is what I did: 1; Downloaded a cif

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

Hello, dear teachers! When using the "make strain get stress" Perl script, I noticed that each applied strain is different, which results in a non-constant strain rate. This leads to a problem: stretching becomes faster and faster or compression becomes slower and slower. Rather than a uniform stretching processCould any teacher help clarify my confusion? Thank you.

Can we also output the corresponding number of frames during the equilibration time when performing molecular dynamics simulations in the GULP module of Materials Studio?

OS: Windows 10 Pro cpu: AMD EPYC 9654 96-Core Processor forcite/catep/dftb+…… error information： [mpiexec@DESKTOP-5LFAOED] Error: Downstream from host DESKTOP-5LFAOED exited abnormally [mpiexec@DESKTOP-5LFAOED] Trying to close other downstreams [mpiexec@DESKTOP-5LFAOED] HYD_sock_write (..\windows\src\hydra_sock.c:387): write error (errno = 2) [mpiexec@DESKTOP-5LFAOED] wmain (mpiexec.c:2021): assert (pg->intel.exitcodes != NULL) failed [mpiexec@DESKTOP-5LFAOED] HYD_sock_write

How can I send a Materials Studio job (Dmol3 module) from a Windows PC to a high-performance computer? What Linux commands are required for this?

When performing MD simulations in Materials Studio using Forcite Dynamics, is it valid to use the final XSD structure from each run as the starting point for the next simulation rather than restarting from the XTD trajectory, since the restart checkbox is only available for XTD files?

Greetings, I recently changed my MS version to 2025 and noticed that I have a rpoblem for scrolling in Perl script windows. It appears that the mouse scroller do not work anymore, as trying to scroll manually with the bar on the right. The keyboards arrows work though. Is there a compatibility problem involved here? Kind regards,

i am trying to download material studio can any one guide me how to download the material studio

I want to create an SiO₂ substrate, cut along the (1 0 0) crystal plane, assign the CLAYFF force field to it, and then convert it into a data file using mis2lmp. Could you please give me a detailed step-by-step process? Thanks!

castep error I'm a beginner and I failed when performing geometric optimization on the crystal model (including the model and its cross-sections). This is the failure message. I hope the experienced teachers can help me interpret why it failed. Error geom_precon_exp_get_r_NN: increased r_cut to twice system extent without finding neighbours for all atoms. This can happen if your system is too small; try setting r_cut manually Current trace stack: geom_precon_exp_initialize

Hello everyone, I have a question concerning the calculation of chi parameters for salt ions, such as sodium and chloride. From my understanding of the attached article, this calculation can be performed using the Blends module by analyzing the mixing energy. However, when I attempt this calculation for ions - even when modeling them in their hydrated forms - the resulting chi parameters are strongly negative. These values are not viable for subsequent parameterization in DPD simulations. Could

Good afternoon everyone, Could someone please explain how to create a bead-based substrate in Mesocite? I am specifically interested in the example with silica beads that was discussed earlier in this thread,where an adsorption surface was constructed from silica beads. Following the methodology outlined there would be extremely helpful.

Here are the things needed when citing code: /* Title: