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" <[email protected]> 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. > > Cheers, > > Tsjerk > > On 4/5/07, merc mertens <[EMAIL PROTECTED]> 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 > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > -- > 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 > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- "Feel free" - 10 GB Mailbox, 100 FreeSMS/Monat ... Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
