Re: [gmx-users] electrostatic and vdw energies from snapshots

2007-04-05 Thread merc mertens
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

Re: [gmx-users] electrostatic and vdw energies from snapshots

2007-04-05 Thread Tsjerk Wassenaar
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

[gmx-users] electrostatic and vdw energies from snapshots

2007-04-05 Thread merc mertens
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