[gmx-users] electrostatic and vdw energies from snapshots
merc.mertens at gmx.net
Thu Apr 5 11:53:47 CEST 2007
that sounds great. thanks a lot.
-------- Original-Nachricht --------
Datum: Thu, 5 Apr 2007 11:44:04 +0200
Von: "Tsjerk Wassenaar" <tsjerkw at gmail.com>
An: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Betreff: Re: [gmx-users] electrostatic and vdw energies from snapshots
> Hi Merc,
> Why not resample your trajectory with a lower time resolution (i.e.
> extracting snapshots) and only -rerun the resampled trajectory? Sounds
> less time consuming than minimizing a number of snapshots.
> On 4/5/07, merc mertens <merc.mertens at gmx.net> wrote:
> > hello,
> > i would like to calculate the vdw and electrostatic energies for a part
> of my system that was not included in the energy groups during md. as a
> rerun would be too time consuming, i thought of taking snapshots from the md
> run, minimising those with the part of interest included in the energy
> groups. then one could calculate estat and vdw energies from the energy file
> from the minimisation. is this to simply thought??
> > merc
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> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
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