|From:||Ray Shan <rshan@...1795...>|
|Date:||Tue, 15 May 2018 18:28:33 +0000|
Cvff is a class2 force field so you have to first build your LAMMPS executable with the CLASS2 package, then use the appropriate pair, bond, angle, dihedral, and improper style.
The equation to calculate nonbonded interactions for this force field is as follows:
E = Aij/r^12 - Bij/r^6
Bij = sqrt( Bi * Bj )
Looking in lammps documentation I couldn't find a pair style that uses this equation. The only that comes close is pair_style lj/cut:
I'm looking for suggestions on how to handle this. Should I try to convert parameters to fit to the equation that lammps uses?