[gmx-users] dipole moment

[David van der Spoel]

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 <spoel at xray.bmc.uu.se
> <mailto:spoel at 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.
>     spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>     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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se