[gmx-users] dipole moment

[Nilesh Dhumal]

Thanks for reply.

Here are more details about my simulation.

I have glucose molecule in my system. I am interested in change in dipole
moment of OH bond of glucose along the simulation.

I have made the index file.

How can I select two groups (oxygen and hydrogen) or should I put
particular oxygen and hydrogen in same group (manually).

Nilesh

On Wed, May 25, 2011 11:59 am, David van der Spoel wrote:
> On 2011-05-25 17.36, Nilesh Dhumal wrote:
>
>> I want to see the change in dipole moment alond the simulation.
>>
> g_dipoles -h
>
>>
>>
>> NIlesh
>>
>>
>> On Wed, May 25, 2011 11:32 am, David van der Spoel wrote:
>>
>>> On 2011-05-25 17.14, Nilesh Dhumal wrote:
>>>
>>>
>>>> Hello,
>>>>
>>>>
>>>>
>>>> Can I calculate a dipole moment of a particular bond?
>>>>
>>>>
>>> It is easier to do it manually. Otherwise g_dipoles with a suitable
>>> index file would do it. The sum of charges has to be zero of course.
>>>>
>>>> I am using gromacs version 4.0.7.
>>>>
>>>>
>>>>
>>>> Thanks
>>>>
>>>>
>>>>
>>>> Nilesh
>>>>
>>>>
>>>>
>>>>
>>>>
>>>
>>>
>>> --
>>> David van der Spoel, Ph.D., Professor of Biology
>>> Dept. of Cell&  Molec. Biol., Uppsala University.
>>> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
>>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se -- gmx-users mailing
>>> list    gmx-users at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>> Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>> Please don't post (un)subscribe requests to the list. Use the
>>> www interface or send it to gmx-users-request at gromacs.org. Can't post?
>>> Read
>>> http://www.gromacs.org/Support/Mailing_Lists
>>>
>>>
>>>
>>>
>>
>>
>
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org. Can't post? Read
> http://www.gromacs.org/Support/Mailing_Lists
>
>
>