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