[gmx-users] Dipole moment

Javier Cerezo jcb1 at um.es
Thu Oct 18 19:45:08 CEST 2012


The dipole is stored in the edr file, which output frequency is 
controlled by "nstenergy" option in the mdp parameter file. Set it 
appropriately during your run (nstenergy=0.003) but keep in mind that it 
should be a multiple of the time step.


El 18/10/12 18:09, Nilesh Dhumal escribió:
> 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?
> Thanks
> Nilesh

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Physical Chemistry
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