Thanks Jason and Daniel! That helps.
On 16 April 2013 23:38, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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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--
Regards,
Dr. Neha S. Gandhi,
Curtin Research Fellow,
School of Biomedical Sciences,
Curtin University,
Perth GPO U1987
Australia
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Received on Tue Apr 16 2013 - 23:00:03 PDT
