On Fri, Apr 10, 2015 at 10:56 PM, Laura Tociu <ltociu.princeton.edu> wrote:
> Dear all,
>
> I was reading about the quasi-harmonic approximation to the entropic part
> of the free energy of binding and I stumbled across this discussion:
>
> http://archive.ambermd.org/200704/0262.html
>
> I was wondering if the amber2014 version of mmpbsa.py takes care of the
> issue brought up in that discussion, namely that of the ligand and protein
> fluctuating around the complex average instead of their own averages if the
> same trajectory is used to extract the sub-trajectories. I'm trying to
> understand exactly what the script does, step-by-step.
>
Yes.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sat Apr 11 2015 - 21:30:03 PDT
