[gmx-users] Dipole moment

[Nilesh Dhumal]

In short, I can save dipole moment  with the same frequency, the
trajectory save.

Nilesh



>
> On 10/18/12 1:45 PM, Javier Cerezo wrote:
>> Hi
>>
>> 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.
>>
>
> 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.
>
> -Justin
>
>>
>> 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
>>>
>>>
>>>
>>>
>>
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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