[gmx-users] dipole moment

[Olga Ivchenko]

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.

best,
Olga


2011/1/25 David van der Spoel <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    http://folding.bmc.uu.se
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