[gmx-users] g_dipoles - averaging
dommert at icp.uni-stuttgart.de
Thu Aug 4 13:31:09 CEST 2011
On Thu, 2011-08-04 at 09:08 +0100, Kukol, Andreas wrote:
> Is there any way to output the dipole moment averaged over all molecules or for each molecule separately (and not the total dipole moment of the simulation box) ?
Yes, the tool g_current decomposes the total dipole moment into a
component in respect to the center of mass of the molecules and a
translational term, which is present, if you are dealing with charged
species. So, if you prepare a corresponding index file you can derive
the average molecular dipole moment for every molecule and finally
average the results.
> Apparently the dipole autocorrelation function can be obtained as an average over all molecules with the '-corr mol' option, but from the help info it is not clear, how and if the total dipole moment can be obtained in this way (and in which file Mtot.xvg or aver.xvg ?).
> Many thanks
Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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