[AMBER] Stability Calculation Using MMPBSA.py?

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From: Hopkins, Robert <hopkins.uhcl.edu>
Date: Thu, 29 Apr 2010 14:36:45 -0500

Amber/MMPBSA Developers and Users,

It doesn't appear that MMPBSA.py is set up to simply estimate the free energies of two nearly identical structures for comparison of their stabilities (no binding involved). Since the Perl scripts had this capablility, I tried using only the prmtop data for the receptor, but the Python script complained! So, is it possible to do this type of calculation using MMPBSA.py?

Thanks!
Bob Hopkins

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Received on Thu Apr 29 2010 - 13:00:03 PDT