On Tue, Feb 19, 2013 at 7:11 AM, HM <scienceamber.gmail.com> wrote:
> Hi All,
> I was just wondering how can I dump the center of mass coordinates for a
> particular protein domain in a text file. Is there any option in ptraj or
> cpptraj for that..
>
Not that I know of. Perhaps the 'diffusion' command (see the ptraj
documentation) will do what you want?
Of course you could just center that domain on the origin, then the COM
coordinates are just 0,0,0 for every frame ;). Of course that's probably
not what you want...
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 19 2013 - 07:30:03 PST
