Use msi2lmp tool.

https://github.com/lammps/lammps/tree/master/tools/msi2lmp

You can use CVFF force field in Forcite to do an energy minimize simulation, and then export XXX.car file, while it will also generate XXX.mdf file.

At last, use command

./msi2lmp.exe XXX  -i -frc cvff.frc >XXX.data

But you should check the .data file carefully and change the force field parameters if you don't want to use CVFF.

Hi Ahmad

First you need to clear what do you mean by input file? In lammps usually input files are considered as the lammps code *.in file which will control the simulation and you have write this by yourself if you are out of some paid software, but the topological files are known as *.data file ( which is also consider as input file)

Here I am assuming that you mean data file, To create lammps data file through MS have plenty of limitations, I should appreciate you to use MS, Packmol and moltamplete to build a convenient lammps system which will also help you to writing lammps *.in file. Please go thorough the lammps documentation it will be helpful for you.

In another way you can use VMD which is also very convenient for building data files for lammps.

Hope it will help

Cheers

Hello Khan, Thank you for comments. You are right, I mean the data file. What I want to do is making some layered structures in Materials studio and then reading the same file through lammps. I am new to both software. I will give a try to the other software too.

Regards

You can use the command read_data in your lammps input script. This command allows you to read your atom-structure definition from a data file that you can use externally. This also can be obtained from Materials Studio simulations. The file.car can be used for this end and is common (can be read) for both lammps and MS!

Regards

Hi Ahmed

This is pretty easy job you van done by using MS and VMD. First make your structure by MS ( You can check MS library which has a lot of build in structures ). Then save the file as a pdb format. Then open this pdb file in VMD and make data file for lammps through VMD. Then use read_data comments in your lammps input script.

Hope it will help

Cheers

I am using structure made by material studio for fracture toughness analysis, but it is tilted at some angle.

Will it affect the results?

if yes then how can I overcome from this tilting issue?

image of material studio result is attached.

anyone can please suggest or make some video tutorial?