[gmx-users] electrostatic and vdw energies from snapshots

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Apr 5 11:44:04 CEST 2007

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
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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