[AMBER] Regarding entropy calculations in MMPBSA.py when enthalpy is either from GBSA or PBSA?

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From: Liao <liaojunzhuo.aliyun.com>
Date: Sat, 16 Oct 2021 11:43:52 -0500

Dear Amber community,

I have a question regarding adding the entropy calculations results to my dH, in MMPBSA.py.

Are people using the exact same nmode (or quasi harmonic) entropy, whether the H is from MMPBSA or MMGBSA? Because their H values are quite different.

Or maybe there were different options I’m not aware of for each, so I’m seeking the help here,

Thanks.

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Received on Sat Oct 16 2021 - 10:00:02 PDT