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.

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

I m interested to purchase BIOVIA materials studio

Hi MS Community, This is regarding calculating Solvation Free Energy (SFE) using Forcite module. So, basically I wanted to calculate SFE of Paracetamol (PCM) in Acetone (and in various other solvents and wanted to corelate it with the experimental values at 303.15K). I made two attempts with Acetone as solvent. Attempt-1: PCM molecules- 1 Acetone- 100 SFE turned out to be -94.295 kcal/mol which is highly unlikely. Now if you apply the formula, Solubility= exp( -SFE / RT) (provided by @TM in one

Hello community, I hope my message finds you well. I am a user of Materials Studio (MS) software, which I use mainly for calculations of adsorption, interactions and dispersion forces. However, I have noticed that the values obtained are abnormally high compared with those reported in similar studies, even though they were carried out using comparable parameters. I would therefore like to test the use of scripts in MS to better understand and identify the source of the problem.

Dear all, I would like to automate running a series of jobs each with a different cutoff energy. I read the scripting manual but couldn't figure it out how to correctly do this. I did generate and save the input files, and also created a Perl script document inside my project directory . How to write a script to run a series of jobs with different cutoff energies, say for example from 500eV to 600eV in steps of 25eV? I am using Materials Studio 2024 (Default installation) on Windows 11. Any

BIOVIA Materials Studio 2025 SP1 was released in June 2025 and is available for download at https://software.3ds.com under BIOVIA products: Product line: Lab, Scientific and Content Solutions Release: BIOVIA 2025 Level: BIOVIA 2025 Refresh2 Fixes for this level: N/A The following Technical Note informs you about BIOVIA Materials Studio 2025 SP1 including the release's supported operating systems, enhancements and fixed defects. How to contact BIOVIA Support If you have any questions,

I'd like to calculate the Eint for corrosion inhibitors on Fe surface and already got the script of Eint for XTD by forcite from the official website, but it's only used for two systems. Here I need three systems to do it, I think, maybe A, B, and C. It means I need to define another system. It should be simple, but I don't know how to do it. Is there anybody who could help me? Appreciate!!

Can anyone help me by providing an information about material studio if I provide two polymer layers where atoms remain randomly (pdb file) can you make a model attaching these two layers in one in material studio?

Hello everyone, I recently downloaded the `xLink.pl` crosslinking script and the associated `User Menu Jan4_2017.xml` from this community. I used the `DGEBAx32_13BDx32.xsd` file provided in the `sampleinputs` folder, which is already constructed as an amorphous cell. Here is what I did step by step: 1. Imported the `.xsd` file into Materials Studio 2. Performed Geometry Optimization to stabilize the structure 3. Registered `xLink.pl` and the XML menu in my project (confirmed successful – see

I am currently working on determining the diffusion coefficient of a gas through a clay mineral's nanopore. As a preliminary step, I ran a Sorption module simulation to identify the locations of gas molecules within the pore space. However, the results appear to display a density distribution rather than the spatial distribution of individual gas molecules. I would greatly appreciate your guidance on how to obtain or visualize the molecules in the nanopore instead of just the density output.

Hello there, I’m currently working on DFT calculations using CASTEP, and I was wondering if there is any way to extract the exchange-correlation potential from a CASTEP run. I’m aware that the exchange-correlation energy is printed in the .castep output file, but my interest is in obtaining the exchange-correlation potential itself — either as a numerical grid or any form that could be visualized or post-processed. Is there a way to extract directly or indirectly? Any guidance or

How to determine through COSMO-RS at what molar ratio between HBD and HBA a low eutectic solvent can be formed, and what is the corresponding temperature?

Hello, I have been struggling to connect my MS software job control to a computer cluster to run heavy calculations and save on computational time. So far my problem has been connecting to the license server that is running on my MS computer. I cannot figure out if this is a firewall issue on the computer or on the HPC. It is probably beneficial to note that the MS computer can be pinged from the HPC, indicating that they can interact with each other. I am unsure how to proceed/troubleshoot

Hello there, My apologies if this is not the proper place for this, but my workplace is looking into using the Biovia Draws product and I am needing to see if there is any accessibility information on it, especially a VPAT(Voluntary Product Accessibility Template) of it that I can access and see whether or not the software meets standards. Is anyone aware of accessibility documentation for Biovia?

Good afternoon everyone, I have encountered an issue with the Glass Transition Temperature (TG) script. Whenever I use COMPASS to calculate, it will report an error message indicating excessive energy and non physical steps. I don't know how to improve my script to avoid this problem. This compressed file contains my script and the object I want to run. I hope someone can help me. Thank you!

I am writing a script in MaterialsStudio 2023 and I need to build a mesostructure with a certain cell length, which I calculate previously. The system should contain 2 slabs as filler. Does anyone has a suggestion for the perl code? scriptperlmesostructuretemplate

Hi, I want to do md simulation of the amorphous SiO2 (with special physicochemical properties such as pore size, surface area and density) with a drug molecule. In first step, guide me how to obtain 3D structure of amorphous SiO2 by details. Best, LK

Dear all, When I geometry optimize my crystal structure in P1 symmetry, I obtain the following lattice parameters: a = 4.049465 Å b = 4.048257 Å c = 6.743723 Å α = 83.923486° β = 83.865180° γ = 62.441285° Cell volume = 97.247146 ų However, when I allow CASTEP to convert the structure to a higher-symmetry setting (using the prompt at the beginning of the geometry optimization), I get: a = 4.049562 Å b = 4.049562 Å c = 9.046694 Å α = 125.162434° β = 125.162434° γ = 62.433003° Cell volume

Hi All, I would like to compute Seebeck coefficient for a functionally Graded Material using classical simulations. I have a layered structure consisting of 10,000 atoms. So, I would like to use either forcite or GULP. Could you please help me with the algorithm to follow and any scripting ideas for the computation. Thank you Regards Yamini

I have been running NPT simulations in Forcite. This has been running successfully for >1us so far, however on the most recent Restart, the job "completes" instantly, and I get this message in Status.txt: "No intermediate results available yet!". There are no error messages in the log file, and no outputs (energies, density etc). Can anyone help?

Hi. I'm using Material Studio 2023 (23.1.0.3829). After loading a Perl script, the scroll bars get locked, so I can not navigate using the mouse wheel. When clicking on them and moving it, I just get the text of script selected. Any help is welcome. Thanks in advance, Hatuey

Hello Everyone, I was wondering what was approximate price for Biovia Materials Studio for Students in academic laboratories? I am doing my PhD at San Diego State University and I work on amino acid adsorption on the surface of various morphology silica nanoparticles. I wanted to use CASTEP in BIOVIA materials studio for some of the simulations and NMR shift calculations, would it work for clusters/amino acids? Thanks in advance

Hello community, I just joined in today. I am a materials science student without any knowledge in DFT but I want to learn it to my best. Actually, I want to apply it for gas sensing mechanism and performance analysis for different semiconductor materials. I have gone through some videos and AI scripts but somehow I am not satisfied and did not learn much. Can anyone please give me some directions on how to do these things in Materials Studio 2023? I will be forever grateful

Online training on modelling and simulations of MOFs is required for a beginner. Kindly assist.

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Hello everyone, I’m working with Materials Studio, and I generated an amorphous cell containing H₂O, a protein, a ligand, and several ions. I exported the structure as a PDB file, intending to use it in Discovery Studio. However, I noticed something strange — the water molecules don’t appear correctly when I open the exported PDB file in Discovery Studio. I’m wondering: Are there specific considerations or settings I should be aware of when exporting from Materials Studio to PDB format for use

Dear All, I am getting an error while packing the species in the cell. I tried multiple times by changing various settings like Force Fields, loading steps etc. But nothing seems to work. The error says: Amorphous Cell calculation complete Status: Error Error description: Ran out of memory Previously, I have made cells much bigger than this. This is a very small cell as compared to my previous simulations, but still i am getting this error.

I am a graduate research student. Can you tell me how to buy and the price of the Dmol3 student license package for Materials Studio?

Dear colleagues, I am a PhD student currently working on modeling charged surfactant systems in MesoCite. The documentation ("Tasks in Mesocite") mentions the option to "use smeared charges," but I would appreciate some clarification on the implementation details. Should the charges be assigned to the beads directly in the Properties Explorer, or is it preferable to define them via the "Types/Interactions" section within the Forcefield Document? In the "Electrostatic Interaction" tab (Forcefield

Hello everyone, I can't find downloading link for materials studio. I have contacted for support for three days and I haven't got replies. I also want to get certification of materials studio. What should I do? Best wishes, Ruixian

It is shown in the previous materials that the summation methods used to calculate the static dielectric parameters are Ewald and Group-based, and they have different calculation formulas respectively. However, GPU acceleration only supports PPPM. Then, whether PPPM supports the calculation of static dielectric parameters should be based on which formula?

Hi, everyone! Apologies if this question isn't very chemistry-related. The salesperson directed me here. I just wanted to ask how I can purchase/obtain the software and license, and if there are any student discounts available. I’ve browsed the website a few times but couldn’t find the information on how to obtain it, so I hope someone here can help.

Greetings, I am using Material Studios to perform DPD simulations on mixtures with several components inside. I calculated the DPD parameters separately and then manually input them in Mesocite "Force-field manager" for cases where I do not have too many beads. However, I am now sutdying a case with severeal dozens of different beads and manually input all the possible bead pair parameters is just unfeasable. Is there any automated tool I could use to speed up the Mesocite force field file

Dear all, How to use the "Unique Bond Lengths and Angles" script in Materials Studio? I have an optimized crystal structure (from CASTEP), say X.xsd. When I run this script it creates a folder in the project explorer with three files: X.xsd, CalcUniqueBondLengthAngles.pl, and CalcUniqueBondLengthAngles.pl.out I can not see any bond lengths and angles of my structure. Any help is much appreciated.

Dear MS Community, I’m working with a molecule whose initial torsion angle is 2.2°. However, when I use the Amorphous Cell module to pack multiple copies of this molecule into a periodic cell, that torsion angle changes. I confirmed this by extracting a single molecule from the .xtd file, and measuring its dihedral. I’ve tried various options, but can’t preserve the 2.2° torsion during packing or the subsequent geometry optimization. My goal is to lock this torsion angle in both the Amorphous

Dear All, Can the Adsorption Locator module in Materials Studio be used to identify the adsorption sites of a polymer for a gas molecule like CO₂? If so, is it sufficient to use a single polymer chain in the model, or is it necessary to include multiple chains (e.g., an amorphous cell) to obtain meaningful adsorption site information?. Thanks Hakkim

how to calculate the polarizability of repeating units, molecular chains, or aggregation states,

Hello everyone, I'm an MS Windows user and I'm having problems. I want to adsorb (molecular dynamics) molecules onto clay surfaces, to do this I've optimised the surfaces (kaolinite and montmorillonite that I've imported onto AMCSD) with CASTEP and Dmol3 but they don't converge. After a few days, the calculation stopped. I just repeat the procedure with the convergence criteria from the articles but still no convergence. Any help would be greatly appreciated. Yours sincerely

Hi everyone, I’m analyzing protein–ligand interactions and used Discovery Studio Visualizer (DSV) to identify various non-covalent interactions, such as π–π stacking, cation–π, and π–alkyl interactions. I would like to understand how these interactions are calculated in structural terms. For example, in the case of π–π stacking, are there specific distance and angular criteria (e.g., centroid–centroid distance between aromatic rings and the angle between their normal vectors) that are typically

Hi, I have created a COSMO file for ZnCl2 using the TVZPD-fine and TVZP levels of energy in TmoleX multiple times. However, whenever I use this compound in COSMO-RS, I encounter the following error. "CtJob_9.out:38:WARNING: element unknown or not parameterized: ZnCl2 " Could there be something wrong with my COSMO file? Should I generate the COSMO file differently?

Hello Community! I am new to DMol3 and currently optimizing my system under the COSMO effect along with dispersion correction. In the output file (.outmol), I obtained the following energy terms: " Energy components: Sum of atomic energies = -340.5930383Ha Kinetic = -17.9609462Ha Electrostatic = 5.6739496Ha Exchange-correlation = 0.8452897Ha Nonlocal-exchange = 9.5364448Ha Spin polarization = -22.2633431Ha DFT-D correction = -0.0181104Ha

Hi everyone, When we open a COSMO file of a macromolecule, such as a polymer (which it is represented as an oligomer with a limited number of monomer units) in COSMOtherm——should we add information under the polymer properties section from pure compound properties? If so, should properties like density, molecular weight, molar volume, etc., be based on the actual polymer rather than the oligomer used in the simulation?

I recently installed Materials Studio and it has never worked properly. I can open the software and it mostly works, but I am unable to select atoms by clicking on them or by using the selection box (click + drag). I have tried every different display style (for ball and stick it will select something that's not the atom I clicked, for the other styles I can't select by clicking at all), and I toggled the 3 checkboxes under tools-options-graphics with no luck. I have tried restarting the program

Hi, When I use the SLE phase diagram in Cosmotherm, it requires me to input the diffusion energy of my molecule. How can I calculate this energy when my molecule is actually an oligomer representing a polymer?

Dear MS Community, I am simulating crystallization of drugs in different antisolvent systems. For deeper insights, I need to calculate interaction energies among various species in the system. I am referring to Table-1 of the following journal: Any help will be appreciated.

How can I obtain the numerical data for the sigma profile and sigma potential in COSMOtherm? Right now, I can only generate a .png file for one compound, but I need the actual data in a format like CSV or text to compare multiple compounds in Excel. Is there a way to export these values directly

I would like to us in Forcite the GAFF2 force field ... The atom definitions as well as all parametrization for this force fields is available. But I am afraid the Materials Studio can not work with this MM force field from following reasons: 1) A lot of FF atom types of the identical element. The identification of ff atom-types requires rules not supported in Materials Studio 2) Required external not-recognized atom types parameters generation. When some parameters for given combination of FF

Dear All, I need to perform water cluster analysis in a polymer-water MD simulation using the Forcite module to examine the formation of water clusters. Could you guide me on how to conduct this analysis? Thanks hakkim

Hi everyone! Does anyone know where I can see the specifications my PC (Windows and linux) requieres for Material Studio 2025? I appreciate your response.

We have two exciting tracks, each lasting three hours on April 2nd. In the Materials Science track, we will feature seven talks from both the BIOVIA team and our customers. Additionally, we will host a live Q&A session where you can meet the BIOVIA team. You'll see many familiar names and have the opportunity to discuss fascinating topics, including materials modeling and simulation, AI, Materials Studio, COSMO-RS, and more. Check out the agenda and register in the link above!

Dear All, Is it possible to perform polymer crosslinking using Materials Studio software? If yes, do we need a script for that? Thanks Hakkim

Hey everyone! 👋 I’m a beginner and currently diving into Materials Studio to expand my skills and knowledge. I’ve just completed building the structure for MOF-74 (Metal-Organic Framework), and my next step is to explore N2 adsorption on the MOF-74 structure. I’m looking for guidance on the calculations I need to perform to study the adsorption process and how to interpret the results. Specifically, after I run the adsorption module, how should I deal with the output data to understand the

Dear All, I need to calculate the diffusion coefficient of a solvent in polymer chains using Forcite module. How should I prepare the input system? Should I use (1) polymer chains with a single solvent molecule, or (2) polymer chains with N solvent molecules? Thanks Hakkim

Hello, everyone. How can I conduct the simulation of thin film evaporation using MS? I have completed the model establishment. Now I'm stuck at setting the MD parameters. Could anyone help me out?

Hi everybody It is possible to directly obtain HSP values from COSMOtherm or if there is a method to derive them using COSMOtherm outputs?

how to export the cif file of build structure from the material studio. how to apply stress and electric field in 2D materials

unable to run the HSE06 or any other hybrid function my job fails

i want to learn about adsorption i am facing trouble in it

Dear All, Can someone explain how to calculate the solubility of a polymer in different solvents using Materials Studio? Thanks Hakkim

Hi, How can I directly calculate "Excess Enthalpy" on Cosmotherm?

Hello How can I continue the interrupted simulation?

I'm looking for some help on a solar cell design project that I've recently took on.

I have annealed SnO2 nanopowder at 350 celcius for 1 hour. How I incorporate the annealing time in dynamics calculation in castep material studio.

Is it possible to get a trial version of cosmotherm? I wanted to charactize surface tension of binary mixture for my project..

Greetings I am working on a script that would take into input a .xsd file, which is the result of a DPD simulation (the final frame). It should evaluate a centroid by selecting the solute bead which is the closest to the center of the lattice box, than it computes the distances from this centroid to all solvent beads present in the simulation. The centroid is defined just fine, but it fails here at computing the distances, without any particular error message. I just take their coordinates and

Greetings, I am working on solute and solvent mesomolecules on which I use the Mesocite DPD module. The mesomolecules are coarse-grained structures, with the solute having 3 beads (A1,A2,A3) and the solvent too (B1,B2,B3). After the simulation (when I obtain the final mesostructure $structure), I want to assign the solute beads and solvent beads to specific sets in order to perform analysis on them (Mesocite RDF, gyration radius, and so on.). However I am struggling with the MaterialsScript