[AMBER] Energy uints in mden file and mdout_analyzer.py

From: Meng Wu <wumeng.shanghaitech.edu.cn>
Date: Thu, 6 Sep 2018 13:17:41 +0000

Dear all,

    I am going to analyze the energy terms during the MD process, here I have two quick questions, 1) What's the energy units in mden file and mdout_analyzer.mdout_analyzer.pypy outcomes? Is kcal/mol or kJ/mol ? 2) What's the difference between the outcomes of mden file and mdout_analyzer.py? Are they the same or not?

    Thank you in advance!

All the best,

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Received on Thu Sep 06 2018 - 06:30:05 PDT
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