[lammps-users] inquiry on using COMPASS in LAMMPS

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#1

Hi, all

Does anyone have succeed in using COMPASS in LAMMPS ?
The problem that I am facing is that the COMPASS parameters file is included in Material Studio and Cerius, but the parameters can not be modified, and viewed, not like the CVFF PCFF, whose parameters are open to all. I wonder how do you get these parameters when using COMPASS in LAMMPS? Further, I compared the force field terms ( class 2 serial ) in LAMMPS and the one in Sun’ original paper, I found that the terms of bond-angle bond-improper and angle-improper are not included in LAMMPS Class2. Why?

Any comments or suggestions?

Best,
UniverSnail

#2

The manuals for Cerius have references to the original COMPASS
papers. To use COMPASS in LAMMPS, you will have to look up
those original papers and type the parameters into your input
deck.

Joanne Budzien

#3

To find all the parameters in the original paper would be a troublesome task, I wonder whether somebody have already gathered some parameters of common used atoms, such as C (sp2 sp3),H?

UniverSnail