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.
Thanks,
Laura
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Received on Fri Apr 10 2015 - 20:00:03 PDT
