[gmx-users] dipole moment

[Olga Ivchenko]

Thank you David,

Olga

2011/1/25 David van der Spoel <spoel at xray.bmc.uu.se>

> 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
> --
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