[AMBER] Free energy decomposition of QM/MM-GBSA

From: Allen Zou <zycz138.126.com>
Date: Sat, 11 Jun 2016 22:48:37 +0800 (CST)

Dear Amber experts,


It is known that we can perform free energy decomposition using MMPBSA.py, but when I do QM/MM MD, I can't use that module to decompose the free energy contributions of QM/MM-GBSA. Do you know why and how we can do that with any other methods?


Thanks !


Allen Zou
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Received on Sat Jun 11 2016 - 08:00:02 PDT