Hello to All,
Any suggests in writing LAMMPS input file of pcff forcefield? I couldn't find one in the lammps manual, especially for the pair_style and pair_coeff part.
Thanks in advance.
PCFF is a precursor to COMPASS which is proprietary, so you will have problems getting the actual parameters, the original publication is dated to 1994 which is old. I recommend you try Enhanced Monte Carlo (EMC) code by
@Pieter-In-t-Veld which has PCFF parameter file options. you can build a relaxed complex system and get a data and run file for lammps.
You can find it here:
http://montecarlo.sourceforge.net/emc/Features.html
The lj/class2 styles compute a 6/9 Lennard-Jones potential.
e,g pair_style lj/class2/coul/cut 10.0 # with cut-off distance=10 angstrom for both interactions
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