On 2012-10-18 18:09, Nilesh Dhumal wrote:
Hello,
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
enormous jump.
Thanks
Nilesh
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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