On Thu, Sep 06, 2018, Meng Wu wrote:
>
> 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?
Energies are printed to mdout every ntpr steps, whereas energies and printed
to the mden file every ntwe steps. So you may have different amounts of
information in the mdout vs. the mden file.
All Amber energies are in kcal/mol.
....dac
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Received on Thu Sep 06 2018 - 12:30:03 PDT
