[gmx-users] Dipole moment
ndhumal at andrew.cmu.edu
Thu Oct 18 20:43:41 CEST 2012
In short, I can not save dipole moment directly. I can calculate dipole
moment only using .trr file.
> 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
> number of steps) for writing energy values. If the values have been saved
> 2 ps, there is no way to retrieve them every 3 fs; if more frequent
> 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
>>> 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.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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