Hello:
I am doing a free energy run using MMPBSA on a large system (~116,000
atoms). I notice that the more frames I use the lower the free energy term
gets. I tried running MMPBSA on 1 frame and 20 frames and the corresponding
free energy values were -138 kcal/mol and -134, respectively. Can someone
tell me what is the most amount of frames I should use to get a reasonable
free energy value?
--
Shenna
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Received on Mon Aug 30 2010 - 07:30:06 PDT
