[lammps-users] Long-range Tail Correction

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1

Does LAMMPS include a long-range tail correction to the total energy and pressure to correct for truncated van der Waals interactions? If not, have any users implemented one?

I am trying to perform some NPT simulations using the COMPASS force-field and would like to know whether I need to add the pressure correction to the target pressure.

Thanks,

Tim Kokan

2

Tim,

LAMMPS does not include long-range tail corrections
for energy or pressure to correct for truncated vdW
interactions. To my knowledge no one has implemented
one, but I think it would be fairly easy to do, and
would be a nice option to have in LAMMPS. If you do
implement something, please pass it along to us to
include in the LAMMPS distribution.

Paul