[lammps-users] Parameters for COMPASS FF

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1

Hi all

I am working on nanotubes and polymers. I am trying to use the COMPASS
force filed, but not able to find the FF parameters. I have gone
through the papers by Sun H and D Rigby (around 5) but these papers
have parameters for very limited set of atoms types. I am not able to
find parameters for alkenes (specially "c3=" atom type).

Does any body know these parameters or some refrence where I can find
these. I have searched a lot, but not able to find.

Thanks
Navdeep

2

You need a force-field file from Acelrys or another COMPASS program.
The msi2lmp pre-processor in lammps/tools will read that file
and produce LAMMPS input.

Steve