Thank you David, Olga
2011/1/25 David van der Spoel <sp...@xray.bmc.uu.se> > On 2011-01-25 16.01, Olga Ivchenko wrote: > >> 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. >> > > You can measure the distance between them, the dipole moment will be > ill-defined unless the two atoms together have a zero charge. > > >> best, >> Olga >> >> >> 2011/1/25 David van der Spoel <sp...@xray.bmc.uu.se >> <mailto: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 <mailto:sp...@xray.bmc.uu.se> >> >> http://folding.bmc.uu.se >> -- >> gmx-users mailing list gmx-users@gromacs.org >> <mailto: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 >> <mailto:gmx-users-requ...@gromacs.org>. >> >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> >> > > -- > 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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