[gmx-developers] g_dipole molecule index

[Florian Dommert]

On 06.03.2009, at 08:44, David van der Spoel <spoel at xray.bmc.uu.se>  
wrote:

> 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.
>
Hello,
another possibility to obtain dipole moments is the tool g_current. In  
this the atom index is used and the molecules are recognized by the  
tpr file.

Cheers,
Flo
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala  
> University.
> Box 596, 75124 Uppsala, Sweden. Phone:    +46184714205. Fax: +4618511755 
> .
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
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