[AMBER] electrostatic energy of mmgbsa decomposition

From: 谭畅 <tanc.sioc.ac.cn>
Date: Wed, 10 Jul 2019 15:49:48 +0800 (GMT+08:00)

Hi everyone! I just calculate the mmgbsa decomposition of my complex. And I got the output file including electrostatic energy. But I found there are something strange. For example,I found the electrostatic value of a Glu is positive. But when I view the interaction of the complex around this Glu I found no negative residue around it. Oppositely, there are several positive residues around it. Shouldn`t it be more stable and its value be more negative? Would you tell me the fundamental of the decomposition mmgbsa and electrostatic energy?

Best wishes!
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Received on Wed Jul 10 2019 - 01:00:02 PDT
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