DEVELOPER QUESTION -> NAMD Internal energy unit and TCL interface

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Thu Oct 24 2013 - 01:21:19 CDT

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Hi experts,

I'm currently adapting some of the replica.namd TCL code. I noticed, that
the energies got through save_array output different values before and after
outputenergies took effect. Could it be that namd stores these values in a
different unit and that the energies get transformed before printed to the
log? What's the exact factor here?

Additionally, the procedure how to get these energy values isn't documented
very well. Are these values accessible from TCLforces, too, this would save
me from doing "run 1" what unfortunately comes with "stepspercycle 1"
"fullelectfrequency 1" and "nonbondedfreq 1".

Thanks

Norman Geist

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