[gmx-users] dipole on an atom

[David van der Spoel]

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>
> wrote:
> 
>> On 04/11/17 19:19, Faezeh Pousaneh wrote:
>>
>>> Hi,
>>>
>>> I have an uncharged atom, and I would like to give it a dipole. Any
>>> suggestion?
>>>
>> 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.
>> http://www.icm.uu.se
>> --
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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.
http://www.icm.uu.se