[gmx-users] dipole on an atom

[Faezeh Pousaneh]

David,
do you thin that Stockmayer potential can be implemented by user-specified
potential?


Best regards


On Sun, Nov 5, 2017 at 4:18 PM, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> 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
>>>> --
>>>> 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.
>