[gmx-developers] g_dipole molecule index

[hessb at mpip-mainz.mpg.de]

> Roland Schulz wrote:
>> Hi,
>>
>> is there a reason why g_dipole uses a molecule index file and not an
>> atom index file? I think the later would be more general and would
>> also allow e.g. to to the analysis based on residues not molecules.
>>
>> Roland
>>
> Yes, because one is usually interested in the molecular dipole, and e.g.
> for polarizable molecules can make a dipole distribution. However, since
> the notion of molecules has disappeared from the topology the code
> probably needs to be updated.
>
> --
> David van der Spoel, Ph.D., Professor of Biology

Hi,

The notion of molecules has not changed at all.

Also, g_dipoles reads atom indices, not molecule indices.
Roland, why do you think it reads molecule indices?

I have changed this a while ago and I always use g_dipoles
without and index file and selected SOL only.

Berk