Dear David, I mean a dipole moment between a particle atom in a ligand and a particular atom in water molecule. G_dipoles works for molecules, as I understood, not for atoms.
best, Olga 2011/1/25 David van der Spoel <sp...@xray.bmc.uu.se> > On 2011-01-25 14.51, Olga Ivchenko wrote: > >> Dear gromacs users, >> >> I would like to ask if there is a possibility in gromacs to calculate >> dipole moment between two atoms. For example one from water and another >> one from ligand. >> >> >> best, >> Olga >> >> If you mean the combined dipole moment of a particular water and a ligand > then you can do it with g_dipoles and an index file. > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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