hi tserjk,
that sounds great. thanks a lot.
merc
Original-Nachricht
Datum: Thu, 5 Apr 2007 11:44:04 +0200
Von: "Tsjerk Wassenaar" <[EMAIL PROTECTED]>
An: "Discussion list for GROMACS users"
Betreff: Re: [gmx-users] electrostatic and vdw energies
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.
Cheers,
Tsjerk
On 4/5/07, merc mertens <[EMAIL PROTECTED]> wrote:
hello,
i would like
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 ene
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