[gmx-users] dipole on an atom

[David van der Spoel]

On 05/11/17 16:07, Faezeh Pousaneh wrote:
> Yes, exactly. But my atom is uncharged sphere, I'll bring two similar size
> and similar mass (+ -) ions inside the sphere. So rotation will not  happen
> then for atom. 

If you simulate multiple such spheres they will behave like a Stockmayer 
dipolar fluid.
> 
> 
> On Nov 5, 2017 16:00, "David van der Spoel" <spoel at xray.bmc.uu.se> wrote:
> 
> 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