Hi, You can use trjconv to get that subset from your trajectory, match it to a .tpr and then use the ideas at http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy
Mark On Wed, Apr 1, 2015 at 6:08 PM, xy21hb <[email protected]> wrote: > Dear all, > > > I have a simple protein-in-water binary system. > I wonder how I can have the absolute energy of water extracted from the > trajectory, > though I understand the number may be arbitrary. > > > Thanks, > > > Yao > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
