pcff force field

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1

Dear lammps users

I am trying to simulate a polymer in lammps with pcff. Is there any option for pcff field in lammps? How can I achieve this? I didn’t find anything in manual on pcff. Any help will be appreciated. I found some file pcff.frc in lammps folder. I think pcff in not included a pair_style in lammps?

Thanks

Rajesh

2

Like anyother valence force fields, pcff is invoked via a combination of pair, bond, angle, dihedral, and improper styles. Pcff belongs to the class2 family, so check the doc page with anything that is “class2”.

Ray

3

Dear Dr Shan

Thank you for your reply. Is there any tool that can convert material studio files to lammps input with all coefficients defined automatically.?

Thanks

4

See the msi2lmp tool located in the tools directory of your LAMMPS package. You need to build this tool before you use it, but that’s relatively straightforward. See the README file in the msi2lmp directory for specific instructions.

5

Thank you Vanessa, will give it a try.