On Fri, Jul 29, 2016 at 6:43 PM, Jason Swails <jason.swails.gmail.com> wrote:
> On Fri, Jul 29, 2016 at 4:40 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
>
> cpptraj will do this reweighting for you, I believe, if you supply an aMD
> data file with the boost energies corresponding to the trajectories.
Just to clarify, cpptraj will reweight histograms (from the 'hist'
command) calculated using data sets derived from aMD trajectories
given the boost energies. See the manual for full details. Also be
aware that if your boost energies are high the reweighting can be
quite noisy - there is a lot of discussion of this phenomenon in the
literature.
-Dan
>
> HTH,
> Jason
>
> --
> Jason M. Swails
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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/
(801) 587-9652
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Received on Fri Jul 29 2016 - 19:30:02 PDT
