Single point force field calculations

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1

Dear users,

Can LAMMPS be used to perform a single point force field calculation of a fixed structures' energy without any MD procedures? If so, how would a very basic input file look like?

Thank you in advance,

Regards

2

Dear users,

Can LAMMPS be used to perform a single point force field calculation of
a fixed structures' energy without any MD procedures? If so, how would a
very basic input file look like?

no special procedure is needed. just run for 0 steps.

axel.

3

I happen to do this a lot. Here is an example input script for calculating the initial forces in a silicon system with the Tersoff potential:

units metal

read_data xyz.data

pair_style tersoff

pair_coeff * * SiCGe.tersoff Si(D)

dump force all custom 1 f_lammps.txt id fx fy fz

run 0

Bruce

M B via lammps-users <[email protected]> 于 2019年1月7日周一 13:04写道：