[gmx-developers] g_dipole molecule index

[David van der Spoel]

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
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