I've conducted a 16ns MD production simulation of a protein-ligand complex. I've obtained the delta G energy of the complex using MMPBSA.py. I've also obtained clusters of coordinate frames from the trajectory.
My question is whether there's a way of obtaining the delta Gs of these clusters.
Thanks in advance for any advice
George
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Received on Fri Jul 29 2011 - 06:30:04 PDT
