Not directly. Code that permitted doing so during the actual simulation would be far too inefficient. You can use tpbconv and trjconv to make matching subsets of your .tpr and output trajectory, and pass those through mdrun -rerun. Or, depending what you actually want, you may need to make an .mdp file with energy groups to generate an equivalent .tpr, from which to make the subset.
Mark On Mon, Jun 10, 2013 at 1:32 PM, biki <[email protected]> wrote: > Hi all, > > Is it possible in GROMACS to print the individual site-site Coulombic > force along with respective co-ordinates of the sites in each time step as > output e.g. for simulation of rigid water. > > Thanks, > Best regards > Biki > > > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/site-site-Coulombic-force-tp5008961.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
