[gmx-users] dipole on an atom

[Faezeh Pousaneh]

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.


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
>> --
>> Gromacs Users mailing list
>>
>> * Please search the archive at http://www.gromacs.org/Support
>> /Mailing_Lists/GMX-Users_List before posting!
>>
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>> send a mail to gmx-users-request at gromacs.org.
>>
>>

-- 
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
-- 
Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support
/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send
a mail to gmx-users-request at gromacs.org.