[gmx-users] g_dipoles - averaging

Kukol, Andreas a.kukol at herts.ac.uk
Thu Aug 4 10:08:40 CEST 2011


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) ?

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

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