[gmx-users] Van der Waals force extraction in Gromacs 5.0

gozde ergin gozdeeergin at gmail.com
Tue Oct 6 12:09:19 CEST 2015


Thank you Mark but I could not understand how to do a 'suitably hacked
.tpr' in order to get the vanderwaals forces.

On Tue, Oct 6, 2015 at 11:57 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> No. Force components are never stored. You might be able to use mdrun
> -rerun with a suitably hacked .tpr to get what you want.
>
> Mark
>
> On Tue, Oct 6, 2015 at 11:34 AM gozde ergin <gozdeeergin at gmail.com> wrote:
>
> > Dear users,
> >
> > Is there way to extract only van der Waals forces from trajectory in
> > Gromacs 5.0?
> >
> > Thanks in advance
> > --
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