Hi,
You can calculate energies using SANDER with 'imin=5', which will
post-process a trajectory specified by the '-y' command line flag. See
the Amber 14 manual section 17.6.1 for more details.
Hope this helps,
-Dan
On Thu, Sep 4, 2014 at 4:55 PM, Milo Westler <milo.nmrfam.wisc.edu> wrote:
> I have run a T-REMD simulation and extracted the trajectory (traj.nc) for a
> certain temperature. Now I want to extract potential energies from that
> trajectory. I can't figure out how to do that.
>
> Thanks,
>
> --
> -- Milo
> ===================================================
> National Magnetic Resonance Facility at Madison
> An NIH-Supported Resource Center
>
> W. Milo Westler, Ph.D.
>
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> Department of Biochemistry
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
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Received on Thu Sep 04 2014 - 19:30:03 PDT
