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

[Mark Abraham]

Hi,

If you can't get force components, then you need to make sure the total
force is the component you want. So zero the charges, etc.

Mark

On Tue, Oct 6, 2015 at 12:09 PM gozde ergin <gozdeeergin at gmail.com> wrote:

> 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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