Hi,
Ptraj doesn't have something like this. It's really only feasible to
estimate velocities from your coordinates if you're saving coordinate
snapshots at a rate comparable to your timestep. You can tell
sander/pmemd to save velocity information as well as coordinates if
you need them with the ntwv namelist variable.
-Dan
On Wed, Oct 26, 2011 at 5:51 AM, <tommaso.casalini.mail.polimi.it> wrote:
> Hi dear Amber users,
>
> I would like to know if ptraj has an utility able to compute molecular
> velocities from molecular trajectories.
> I tried to compute the velocity by dividing the distance traveled with
> respect to time, but I did not obtain physical sound meaning values.
>
> Thanks in advance,
>
> Tommaso
>
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--
-------------------------
Daniel R. Roe, PhD
Postdoctoral Associate
BioMaPS Institute, Rutgers University
610 Taylor Road
Piscataway, NJ 08854
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Received on Wed Oct 26 2011 - 06:30:03 PDT
