[gmx-users] Dipole moment

[David van der Spoel]

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
>
>
>
>


-- 
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