Hi,
A brief addition to Jason's comments here:
On Tue, Apr 16, 2013 at 9:10 AM, Jason Swails <jason.swails.gmail.com> wrote:
> <traj writing frequency>
> <current step #>
> <unbiased total potential energy>
> <total unbiased dihedral energy>
> <force weighting factor>
> <force weighting factor from dihedrals>
> <total boost energy>
> <dihedral boost energy>
I believe that the potential/dihedral energies are reported in units
of kcal/mol, but the boost energies are reported in units of KT.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Apr 16 2013 - 09:00:02 PDT
