I'm running CG-MD in Mesocite (MS 2025 SP1) with MS Martini 3: SDS (1 head + 3 tail beads), Na, and W beads, 250 Å cell, ~130,000 beads. Bead types defined by hand; forcefield types assigned via Properties Explorer. Does the Bead Types Radius value affect the non-bonded energy in a CGMD calculation, or only packing and display? The MS Martini 2 bilayer tutorial specifies 2.35 Å; the MS Martini 3 tutorial specifies 4.7 Å. Which applies to MS Martini 3? Should Radius differ for tiny/small/regular

I have designed a gas sensor with SiO2+SiC+Methane using COMSOL Multiphysics 6.4 , So i want to design a same structure in BIOVIA Material studio 2023 and , also want to determine the Adsorption Coefficient ,Chemisorption Energy ,Repulsion Energy and also want to Analyze the density of states. The surfaces involved in this is SiO2, Here Amorphous silica or fused Silica or Silica glass are using, Can you help to design this structure

I want to design a Multilayer like SiO2+SiC+Methanme gas (From Bottom to top layers) and want to calculate Adsorption of methane gas on to these layers .Is there any tutorial how to design these layers using BIOVIA Material Studio 2023 using CASTEP tool.

Hello everyone, I am using BIOVIA Materials Studio 2023 for molecular dynamics simulations of oxygen diffusion in a three-dimensional periodic crosslinked EPDM composite. My installation shows the following information: Materials Studio version: 23.1.0.3829 MatStudio.exe version: 23.1.0.3124 ForciteGPU.dll version: 23.1.0.3097 ForciteGPU.dll timestamp: October 27, 2022 Windows “Installed apps” only lists BIOVIA Materials Studio 2023 and the x64 Server; it does not show HF1 or Hot Fix 1 Windows

I am facing the installation error 1722. This has been quite persistent even after using the suggestions mentioned here by another user 4 years ago. Any help would be appreciated.

I want to design a silicon dioxide(SiO2) layer, upon that Silicon carbide layer has to design in BIOVIA Material studio 2023 .How to design and is there any tutorials for that

Hello everyone, I am looking for a Perl crosslinking script for a thermosetting phenolic resin in Materials Studio. The desired crosslinking mechanism is the conventional condensation reaction of phenolic resin. Hydroxymethyl groups should react with phenolic sites within a predefined cutoff distance to form methylene (-CH₂-) bridges by eliminating the corresponding atoms (e.g., H and OH). The final crosslinked network should still retain a portion of the hydroxymethyl (-CH₂OH) and phenolic

I am a novice using Material Studio and the version I am using is 2019. I am currently using the Forcite module to calculate the adsorption effect of citric acid on the surface of diamond. The surface of diamond is saturated with hydroxyl groups to form bonds. When the lower surface is not saturated with bonds, adsorption can be clearly observed, but the adsorption energy is incorrect. When the lower surface is saturated with bonds, no adsorption is clearly observed. Could someone please help

Hi all, Trying to put a few tens of a polymer in a box (amorphous cell), I fall over the error here below. It has apparently nothing to do with my molecular system - but is related to the compiled program. How to solve it? Thanks for the help! Stefan -- Module : Amorphous Cell Version : 2025 Build date : Oct 4 2024 Host : W-530217 Operating system : Windows Task started

Maybe there are many reasons to take longar time to take a Castep calculation. I am working with a Zeolite Structure. Especially, If the calculation protocols are ok, the size of the project is reasonable, and the single 4-core pc is in use, does it take longer than 3 weeks? How can I resolve the issue? Is there any suggestion? To resolve the problem, should I give importance in any part of my input files or software area, or my pc hardware? I want to get a short but tricky suggestion to get out

Hello everyone, Due to an unexpected server power outage, we had to stop an ongoing CASTEP geometry optimization job before it was completed. I have backed up all of the output files generated so far from the following directory: /MaterialsStudio25.1/etc/Gateway/root_default/dsd/jobs/JOBID Is it possible to use these output files to recover the coordinates of the last completed optimization step and create a new input file to continue (or restart) the optimization from that structure? If anyone

I'm generating a BP86/def2-TZVPD COSMO .cosmo (FINE cavity, for a later COSMO-RS / BP_TZVPD_FINE screen) for hen egg-white lysozyme — 1963 atoms, net charge +11, 7620 electrons, ~46,340 basis functions, on a GFN-FF-preoptimized geometry. TURBOMOLE 7.8, ridft, RI-J, m4 grid, COSMO (ε=∞). The SCF diverges hard: cycle 1 from a good guess is physical (~ −52,426 Eh), then cycle 2 the density-change norm jumps to ~10¹⁰ and the energy runs to ~+1.7×10⁵ Eh; the Fermi level fails to bracket. This looks

For a polymer structure created via Amorphous cell (created with confined layer), I would like to equilibrate the polymer system first before combining with other components. However, the polymer atom will cross the PBC after complete equlibration. How can we transfer them to other systems without the atom crossing the PBC? For example, transferring them between 2 layers of water molecule, or above a solid surface layer, etc...

I am working with a BCC molybdenum supercell (54 atoms) and trying to model a self-interstitial atom (SIA), specifically a ⟨111⟩ crowdion configuration. I want to add extra atom into supercell but in 111 direction. I understand that a crowdion is not a single interstitial atom but a collective displacement of atoms along the ⟨111⟩ direction. However, I am facing confusion in: How to correctly construct a physically valid crowdion structure (without atom overlap) in a BCC Mo lattice Whether the

Hello Everyone, I am doing some crosslinking of polymers using the xlink script, but I got an error message in the Materials Studio 2024: = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 4476 RUNNING = EXIT STATUS: -1 (ffffffff) I would be grateful if anyone could help me with this issue. Thank you.

Hello, I'm performing calculations on the adsorption of OH on downward-polarized Tetragonal(P4MM) BiFeO3, and I want to calculate whether the adsorption of OH causes ferroelectric polarization switch. Below are my steps. 1.optimize unitcell of Tetragonal BFO 2.cleave the (001) surface 3.build a 20 Å vacuum layer 4.optimize slab 5.OH on BFO 6.optimize BFO-OH I want to ask： How to determine if the polarization direction has switched or not? Thanks.

HELLO, I would like to know where to obtain or build the CIF for MC monoclinic BiFeO3 ? the spcae goup is Pm. Thanks.

Hello Everyone, I need to know how to predict a product structure in material studio software when i have 2 reactants. Please guide step by step. Thanking in Advance

I noticed that Materials Studio 2026 includes a new Pipeline Pilot protocol for MACE fine-tuning. Is it possible to run this MACE fine-tuning workflow using a Perl or Python script?

I used the COMPASS force field to simulate the density of DMSO. After reaching equilibrium under NPT conditions, the obtained density was 0.95 g/cm³, but the theoretical value should be 1.1 g/cm³. This deviation is extremely large. I would like to ask, what is the reason for this? Thank you very much.

I have Created initial (IS) and final (FS) structures (vacancy + atom moved) & Performed geometry optimization on both. However MEP run button remains inactive with collection and I am unable to properly create a trajectory. What is the correct way to do this calculation?

Dear all I'm a new user of Materials Studio(MS) and need an antomed script of the RDF and MSD.Could anyone help me with this? Thank you so mush!!!!

Hi MS Community, I am currently working on a ReaxFF molecular dynamics project simulating the thermal-oxidative aging of a complex, crosslinked EPDM (Ethylene-Propylene-Diene Monomer) rubber composite system. I am trying to build a sandwich-like model (Vacuum - Oxygen Gas Layer - EPDM Matrix - Oxygen Gas Layer - Vacuum) to study the directional penetration and diffusion of explicit $O_2$ molecules into the rubber surface, similar to some workflows in literature (e.g., Liao et al., 2018).

Hello Everyone, I need help regarding Material Studio Software, I am doing a Mesocite simulation of a system. Everything went smoothly and simulations were going OK but suddenly, i am getting the error "job launch failed" even the parameters and job settings are same but still MS is showing this error. I don't know how to resolve this error. Please help me resolve this matter. Thanking in Advance

I am trying to construct graphene oxide (GO) models in BIOVIA Materials Studio for Flory–Huggins χ screening. Could you please guide on the correct approach to generate Low, Medium, and High oxidation GO structures? Specifically, how to quantitatively control the O/C ratio and incorporate a realistic distribution of functional groups (–OH, epoxide, –COOH) on the graphene sheet, while maintaining structural stability for MD simulations?

Dear all, Hope you all have a good time. While performing simulations on MOF-303 to study its gas adsorption properties, I encountered some issues regarding forcefield parameters and would like to seek your professional advice. In previous simulation tasks, the COMPASS forcefield has consistently demonstrated high reliability and accuracy. However, during the current simulation of MOF-303, I found that the lack of specific Aluminum (Al) parameters in the library is causing significant

I’m trying to build a BCC structure of molybdenum in Materials Studio using the Im-3m (229) space group. When I add a single Mo atom, symmetry is automatically applied and I end up seeing 9 atoms instead of a minimal unit cell. For Castep simulations, I want to work with 2 atoms before creating a supercell. What is the correct approach to handle this?

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Dear users, How can I resume interrupted geometry optimization or energy calculations in BIOVIA Materials Studio (2020) using the DMol3 module after a power failure, given that no checkpoint/restart files are being generated during the run?

BIOVIA TURBOMOLE 2026 HF1 was released in April 2026 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: BIOVIA 2026 Golden HF3 The following Technical Note informs you about BIOVIA TURBOMOLE 2026 HF1 including the release's supported operating systems, enhancements and fixed defects.

Dear MD Community, I am currently working on molecular dynamics simulations using Materials Studio (Forcite module) to obtain the macroscopic stress-strain curves of a complex rubber composite system. I would greatly appreciate your insights on optimizing my loading script parameters to balance computational efficiency and physical accuracy. My System Details: Polymer Matrix: 12 EPDM chains (Degree of Polymerization = 100). Filler: 3 layers of graphene (serving as an equivalent model for Carbon

I want to create a polymer layer with large vacuum at the upper and lower region and put some water molecules at the lower region to let them diffuse through polymer layer into upper region. As the water molecules at the lower region can move across the Periodic Boundary, I plan to create a dummy atom layer at the lower part to prevent such movement. Questions: 1. Is it possible to create dummy atom in Materials Studio? 2. I try to use a graphene layer as alternative option now and freeze

Hi everyone, I have 5 PBI polymer chains in an MD simulation box filled with water. I want to check whether polymer aggregation occurs using RDF analysis. Could someone guide me on how to properly calculate the PBI–PBI RDF? Specifically, how should I define/select the atoms in the PBI chains for the RDF calculation (e.g., which atoms or groups are most appropriate to capture aggregation behavior)? Thanks in advance for your help. Hakkim

I am working on Adsorption locator and Dmol3 to adsorb gas like N2O on Ga doped MoS2 surface. I did geometry optimization after the adsorption of N2O on Ga doped MoS2 successfully. Now where i get the values of binding energy, adsorption energy Charge transfer, work function etc. for the systems with and without adsorption of gas. Also how can i export the optimized picture of the systems without and selection ring on the adsorption locator atom. Kindly reply. Thank you

Dear Materials Studio Users, I am performing metallic surface calculations using the DMol³ module in Materials Studio 2020 and would appreciate clarification regarding k-point sampling for slab models. Edited What should I do if I want to compare different metals in terms of their adsorption energy to an organic compound, knowing that they do not have the same Miller index? What are the steps and tricks to ensure a fair comparison? Are there recommended best practices for selecting and

Hello everyone, I am encountering a persistent convergence failure during the geometry optimization step when building an amorphous model for a rubber composite (EPDM/carbon black/vulcanizing agent/antioxidant) using Materials Studio. Despite several attempts, the issue remains unresolved. I would appreciate any insights or suggestions. 1. Model Overview Matrix: 12 EPDM rubber chains, each with a polymerization degree of 100. Each individual chain has been successfully geometry optimized and

Hello all, I am currently trying to solve the lattice energies of three phases of a cobalt based MOF that differ based on levels of hydration. I am first geometry optimizing using Forcite and MACE-MP0b as my forcefield which has been successful. I am then using DMol3 geometry optimization to get a snapshot of the lattice energy using DFT. I am using GGA PBE as my functional and using the conditions of doi.org/10.1002/anie.202302996 for the DMol3 to see the changes in Gibbs Free Energy between

Dear All, I am trying to calculate the fractional free volume (FFV) of a polymer in the presence of a solvent using molecular dynamics.I have already performed Forcite MD simulations on a system containing both polymer and solvent. My question is: When calculating FFV, should I: Use the full equilibrated polymer + solvent configuration directly, or Remove the solvent molecules and calculate FFV using only the polymer structure? More specifically, I want to understand which approach better

I'm currently working on a project to simulate the thermal-oxidative aging process of ethylene-propylene-diene monomer (EPDM) rubber using Materials Studio. I've successfully built and crosslinked EPDM models using the Amorphous Cell module and COMPASSⅢ force field, but I'm now looking to extend this to study degradation mechanisms under elevated temperature and oxygen exposure. My specific questions are: Methodology approaches: What are the recommended methods in MS for simulating

Hello teachers, I would like a script for directional movement of barriers in the model. Please help me, thank you.

Good day, I want to build a crystal with 128 atoms, how can i go about the atom position

Hello Everyone, I'm trying to simulate the friction coefficient and interaction energy using the Forcite module in Material Studio 2023. However, I don't have the required script for applying an external force to calculate these properties. Could anyone please upload the script? Thanks. By the way, could anyone please advise how to calculate the friction coefficient in Materials Studio? Thank you, Tongyu Guan

Hello, creators and users. I want to use scripts to automatically export 1000 structure files (XSD) as BMP files one by one. If I export manually, it is particularly troublesome. I can only export one by one. I would appreciate it if someone could provide Perl scripts.

Dear users, I am working on computational studies involving the adsorption of organic molecules on metal surfaces (such as iron and zinc). I am using Materials Studio with the DMol3 module for my calculations. As I am still at the beginner stage in this field, I would greatly appreciate your guidance regarding the appropriate selection of the k-point mesh for my system. Specifically, I am working with a surface model of size 8×8 consisting of five atomic layers, and I would like to ensure that

I am currently attempting to calculate the specific heat capacity of the polymer model (polyimide). May I ask which module of MS should I use for this calculation? Or do I need to use a Perl script? If someone with experience could offer some guidance, I would be extremely grateful!

I get a server error Server threw an exception (writing property "MoleRatio at pack.pl line ...) when setting MoleRatio when trying to script the AC packing function in Perl. I don't get an error when running the same settings with the software itself and there are no complaints when debugging the perl script inside Materials Studio. I need to be able to script the packing because I want to create a dataset. Does anyone know anything that may help with this?

Dear all， how to change atom's formal charge through scripting ? I try to encode " $atom->FormalCharge->Numerator = 0; " in script, but to no avail. thank you :)

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.

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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.