QM/MM internal energies

From: Shahar Keinan (skeinan_at_cloudpharmaceuticals.com)
Date: Wed Apr 10 2019 - 15:18:19 CDT

Good day,

Is there a way to collect internal energies for a QM/MM run?

i.e. for the QM/MM run in Example 1, is it possible to collect only the
vdW or electrostatic energies for a certain residue or molecule (which
are part of the MM part of the calculations)?

For MM only calculations, I can use the NAMDEnergy plugin. It didn't
work for the QM/MM trajectory.

If I need to resubmit the run with different "save" parameters, that's
also ok. I'm only testing the method now.



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