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.
[email protected] http://folding.bmc.uu.se
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