The positive values must be expected only if the drugs are ionized...
Dr. Vitaly V. Chaban On Wed, Apr 2, 2014 at 6:23 PM, Manuel Azenha <maze...@fc.up.pt> wrote: > Dear all, > > > > When I simulate a solution of a drug in water/methanol to study the > self-aggregation, and try to determine the interaction energy between the > drug molecules , I'm getting net positive values whatever the drug. I'm > simply defining the drug groups in .mdp. Should it be entered some other way > ? > > > > Thanks, > > Manel > > -- > 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. -- 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.
