Maybe it is an obvious observation, but reruns are not as time consuming as original runs. If I'm not wrong, as snapshots are generally saved every 2500-10000 time-steps, reruns are 2500-10000 faster than original runs.
So, maybe a simple rerun with new 'energygrps' is your option. Additionally, I don’t think that minimized snapshots are very representative of the energy of a run. Cheers > 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 ________________________________________________________________ Dr. Mauricio P. Sica LEPP Phone: (54011)4365-7100 ext. 169 Laboratorio de Expresión R. Saenz Peña 354 y Plegado Proteico (B1876BXF) Bernal, Buenos Aires Universidad de Quilmes Argentina ________________________________________________________________ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
