[gmx-users] Point charges?

[Mark Abraham]

Hi,

Sure, they're evaluated every step, but they don't change from what you
used as input, so there's no reason to write them as output.

Mark

On Tue, Oct 4, 2016 at 8:33 AM Marko S <marksev1 at gmail.com> wrote:

> Thanks.
> So the charges dont get evaluated on every iteration of the molecular
> dynamics simulation?
>
> 3. okt. 2016 19.11 je oseba "Justin Lemkul" <jalemkul at vt.edu> napisala:
>
> >
> >
> > On 10/3/16 1:10 PM, Marko S wrote:
> >
> >> Hello everyone. Thanks for the software and hopefully for your help on
> >> advance.
> >>
> >> I'm a bit confused, since I can't find the answer in the manual. But
> where
> >> are the atom point charges written in which Gromacs output file? I need
> >> that data for further analysis of my system.
> >>
> >>
> > The topology.
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Ruth L. Kirschstein NRSA Postdoctoral Fellow
> >
> > Department of Pharmaceutical Sciences
> > School of Pharmacy
> > Health Sciences Facility II, Room 629
> > University of Maryland, Baltimore
> > 20 Penn St.
> > Baltimore, MD 21201
> >
> > jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> > http://mackerell.umaryland.edu/~jalemkul
> >
> > ==================================================
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