[gmx-users] dipole moment
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jan 25 14:57:55 CET 2011
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.
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.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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