[lammps-users] Re: [email protected]

These isn't a force-shifted LJ potential in LAMMPS now, but
wouldn't be hard to add one. The CHARMM LJ potentials
have a smoothing term that takes both E and F to 0.0.


I have one which was translated essentially verbatim from the spline in LAMMPS99 (although it was split up over many files there). Haven't tested it so much -- use at your own risk. Let me know how it works.

(Note: no respa, no FENE... straightforward but tedious to add these)


pair_lj_smooth.cpp (15.4 KB)

pair_lj_smooth.h (1.34 KB)