[gmx-users] dipole on an atom
David van der Spoel
spoel at xray.bmc.uu.se
Sun Nov 5 16:00:26 CET 2017
On 05/11/17 15:54, Faezeh Pousaneh wrote:
> So I guess the only solution can be:
> I take two small ions bring them inside original atom, parametrize their
> interactions with each other and the initial atom such that they stick
> inside the atom.
> What do you think?
In fact you are then creating a small molecule, like C=O. Nothing wrong
with that, but you are also creating particles with a mass, which means
the "atom" get rotational properties.
> Best regards
> On Sun, Nov 5, 2017 at 3:42 PM, David van der Spoel <spoel at xray.bmc.uu.se>
>> On 04/11/17 19:19, Faezeh Pousaneh wrote:
>>> I have an uncharged atom, and I would like to give it a dipole. Any
>> impossible in gromacs.
>>> Best regards
>> David van der Spoel, Ph.D., Professor of Biology
>> Head of Department, Cell & Molecular Biology, Uppsala University.
>> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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