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.

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,

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.

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

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

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.

Hi, i am Helal . How can i get BIOVIA Material Studio for DFT calculation?

borophene structure optimization by DFT

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!

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?

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

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

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

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?

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).

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

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

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.

How do I use Materials Studio to calculate mechanical losses for cross-linked polymers, is there a script to implement it?

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.

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.

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

How can I get the material studio, download link. I have the licence in my lab

Can I install Material Studio in my Windows system?

Hello, friends of the community. I need a script about xtd free volume calculation ＋ analysis function. Thank you very much.

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.

Hello, How do I perform encapsulation studies of OPV in Materials Studio? Thanks.

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

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

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.

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

研究初始温度的液滴在一个环境条件下的蒸发

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