Dear all,
I use mmpbsa.py to calculate the free energy binding using a set of
120 snapshots and the Delta total = -14.5391 (using GB, no entropy).
Later on, i turn on entropy=1 on the same system, and the result
showed that: Using Quasi-Harmonic entropy approximation: Delta G
binding = 32.7203 (Delta S total = -47.2595).
The Delta G binding changed from negative to positive value if the
entropy is included. From the tutorial, I understand that the entropy
contributions can be excluded and most of the papers also do not
included the entropy contribution, but some did, and the results do
not show such a huge difference like what i have here.
I hope to get some explanations here and pls advise.
Thanks and regards,
Colvin
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Received on Tue Jan 22 2013 - 00:30:04 PST
