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 <[email protected]
<mailto:[email protected]>>
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] <mailto:[email protected]>
http://folding.bmc.uu.se
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--
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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