forces in lammps

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1

Dear Axel,
I have another question regarding forces in lammps
I have added some commands in “pair_lj_cut_coul_long” to print out forces and just wanted to make sure that at this stage the units are kcal/mol/Ang (I am using units real in my input script)

Thanks
Arshia

2

Dear Axel,
I have another question regarding forces in lammps
I have added some commands in "pair_lj_cut_coul_long" to print out forces
and just wanted to make sure that at this stage the units are kcal/mol/Ang
(I am using units real in my input script)

from update.cpp:
  } else if (strcmp(style,"real") == 0) {
    force->boltz = 0.0019872067;
    force->hplanck = 95.306976368;
    force->mvv2e = 48.88821291 * 48.88821291;
    force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
    force->mv2d = 1.0 / 0.602214179;
    force->nktv2p = 68568.415;
    force->qqr2e = 332.06371;
    force->qe2f = 23.060549;
    force->vxmu2f = 1.4393264316e4;
    force->xxt2kmu = 0.1;
    force->e_mass = 1.0/1836.1527556560675;
    force->hhmrr2e = 0.0957018663603261;
    force->mvh2r = 1.5339009481951;

that should contain all information that you need.

axel.

3

yes, those are the units

Steve