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

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

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?

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

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

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?

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 ?

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

Hi, I need DFT simulation of Spinel oxide (NiCo2O4), so how to get simulation data for this material?

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?

What can you suggest for swelling a polymer with different solvents, such as Toluene, water, etc.?

Does anyone have scripts for calculating product mass percentages and tracking product reaction pathways that they can share? Thank you. Anyone can answer.

May I ask if anyone knows how to calculate the Flory-Huggins parameter? Thank you very much!

How to create parameters for DFTB+ for hydrogen, oxygen, carbon, and nitrogen atoms with the following surfaces: copper, zinc, iron, and aluminum.

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

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.

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?

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!

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

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 !!!

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?

When I do crosslinking the output resutls is ; Need more xlinkers to achieve specified conversion

How can I do the 21-steps Equilibrium after the geometrical optimization of the polymers? What would you recommend on how to do this?

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.

I need an interfacial tension script.

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.

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

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.

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

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,

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?

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,

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

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

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

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?

Hi everyone, how can I generate supercell with random atomic configuration for a selected composition of high entropy alloy

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

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

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

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.

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