Hi Amberlist,
I am wondering if there is a way to get MMPBSA.py to ONLY calculate the
entropy. I have in a separate calculation done the MM-PBSA calculations and
now I am trying to get the entropy term included as well. It would be silly
to have to do the entire calculation one more time.
I tried just not including either the &gb or &pb flags, but then it defaults
to &gb with standard settings. Is there a way to prevent this?
Best,
Jesper
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Received on Thu May 12 2011 - 02:30:02 PDT
