I have had a bunch of requests for this and I basically send along my
Matlab script that I use to do this but it probably makes sense to just add
this in to cpptraj...Jason what do you think?
On Wed, Apr 17, 2013 at 1:28 AM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> 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
> LinkedIn
> Research Gate
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Received on Wed Apr 17 2013 - 08:30:02 PDT
