Dear Users, I've performed an adsorption experiment in which a fraction of molecules in solution adsorb to a surface. I can extract the index of those adsorbed, and I can obtain the total interaction ( LJ ) of the energy group with the surface. I can estimate the average interaction of the adsorbed molecules by dividing the total energy by the number of molecules within a certain distance ( the index number ) How might I use gmx energy to recalculate the interaction using the original surface but only the adsorbed molecules specified in the index file... something like "gmx energy -f starting.gro -n index.ndx"
A single point calculation would be quite satisfactory. thanks Paul -- 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 gmx-users-requ...@gromacs.org.
