Thanks for the reply Mark. On Wed, Jun 14, 2017 at 4:34 AM, Mark Abraham <mark.j.abra...@gmail.com> wrote:
> Hi, > > On Tue, Jun 13, 2017 at 3:26 PM Sahithya S Iyer <sah2...@gmail.com> wrote: > > > Hi gmx users, > > > > Can someone please tell me if it is possible to use two user defined > > (non-bonded) potentials for the same pair of interaction sites. > > For instance, if I have beads A and B, I can define non bonded > interactions > > as table_A_A.xvg, table_A_B.xvg, and table_B_B.xvgfor these two sites. > But > > what if I have divided the non-bonded interactions into say the repulsive > > part and the attractive part and want to give them as separate input > table > > formats. Can this be done in gromacs ? If so, how ? > > > > No, it can't. Make one table for the whole interaction between each pair of > types, etc. > > If you decide later you want to observe some kind of decomposition of the > energies of resulting configurations, use mdrun -rerun with tables that > provide only one aspect of the interactions. > > Mark > > > > Thanks is advance, > > Sahithya. > > -- > > 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. > -- 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.