[gmx-users] electrostatics forces and van der waals forces calculation

Mark Abraham mark.j.abraham at gmail.com
Sat Jul 26 21:05:26 CEST 2014


None of them do that. The forces are not accumulated or recorded separately
in the way you hope, even if you write them to the trajectory with nstfout
= whatever. You can get some information by doing mdrun -rerun on your
trajectory, but to do this you have to hack your rerun topology to have
only Coulomb, or only vdW, respectively. Be sure you know what you can do
with the result before you go to that effort ;-)


On Sat, Jul 26, 2014 at 3:46 AM, Andy Chao <achao at energiaq.com> wrote:

> Dear GROMACS Users:
> Would you please let me know how to calculate/extract the electrostatic
> forces and van der waals forces of an ionic liquid structure in GROMACS?
>  Which GROMACS command should I use?  g_enemat?  g_potential?
> Thanks a lot!
> Andy
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