On Thu, Apr 14, 2011 at 5:33 PM, peker milas <pekermilas.gmail.com> wrote:
> Thank you Bill,
>
> Unfortunately i didn't run my simulation with mdvel option. If this is
> the only way of having them, i need to run them again i believe.
>
Note you can't just put "-v mdvel" on the command-line to dump velocities.
See the manual for the ntwv variable.
Also note that velocities can be dumped *only* if you're using binary
(NetCDF) file formats (ioutfm=1), and ptraj doesn't read velocities. You'll
need to use ncdump (together with some scripting language, probably) in
order to extract that information.
HTH,
Jason
> best
> peker
>
> On Thu, Apr 14, 2011 at 8:29 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> >> Recently i tried to find some documentation about how i can extract
> >> momentum values from trajectory files. Unfortunately, i neither could
> >> find a documentation nor figured out a way for extracting them. I
> >> would like to ask whether there is a method for getting them or not...
> >
> > You could use mdvel (velocity) values with atomic masses.
> >
> > Bill
> >
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Apr 14 2011 - 22:00:04 PDT
