[gmx-users] Dipole moment
jalemkul at vt.edu
Thu Oct 18 19:50:37 CEST 2012
On 10/18/12 1:45 PM, Javier Cerezo wrote:
> 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
nstenergy cannot be set this way; it is an integer indicating the interval (in
number of steps) for writing energy values. If the values have been saved every
2 ps, there is no way to retrieve them every 3 fs; if more frequent information
is needed, it needs to be saved more frequently.
> El 18/10/12 18:09, Nilesh Dhumal escribió:
>> 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?
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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