[gmx-users] Fwd: MMPBSA

Wes Barnett w.barnett at columbia.edu
Mon Feb 12 13:53:36 CET 2018

On Fri, Feb 9, 2018 at 8:14 AM, RAHUL SURESH <drrahulsuresh at gmail.com>

> Dear all
> I have carried out a protein ligand simulation for 50ns and performed a
> PBSA calculation for 10-20ns trajectory. I get a positive binding energy.
> How can I tackle it..?
> Thank you
I think you haven't received in responses because it's unclear what you're
asking or what your problem is. You ran some kind of simulation and did a
PBSA calculation (not familiar with that) and got a positive binding
energy. You'll have to add more details on what you are attempting to
achieve, how you are trying to do so (perhaps including input scripts), and
what the exact problem is.


James "Wes" Barnett
Postdoctoral Research Scientist
Department of Chemical Engineering
Kumar Research Group <http://www.columbia.edu/cu/kumargroup/>
Columbia University
w.barnett at columbia.edu

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