[gmx-users] Dipole moment
David van der Spoel
spoel at xray.bmc.uu.se
Thu Oct 18 20:07:46 CEST 2012
On 2012-10-18 18:09, Nilesh Dhumal wrote:
> I am calculating the dipole moment auto-correlation function for my system
> which have 128 cation and 128 anion.
> I am saving the trajectory at each 2 ps and using this trajectory for
> further analysis.
> Can I save the dipole moment and three vectors at each 3 fs?
The dipole moment of charged box is not defined, since if one ion hops
over periodic boundary conditions to the next box the dipole makes an
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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