From: Stober, Spencer T (spencer.t.stober_at_exxonmobil.com)
Date: Fri Feb 22 2013 - 16:31:01 CST
I have performed a single point energy calculation in Gaussian (which I am not highly familiar with). I want to compare the energy results for this molecule with the results from a NAMD simulation of the same molecule in a vacuum using the CHARMM force field.
So, for the NAMD run I have the standard output:
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
>From this I need the VDW and ELECT energies for my calculations.
The output from the single point energy calculation from the Gaussian log file (for a single molecule) contains this as the energy:
N-N= 2.091731426218D+03 E-N=-9.789529633567D+03 KE= 1.508520754068D+03
I assume this is Nuclear-Nuclear, Electron-Nuclear, and Electron Kinetic energy.
I would appreciate if anyone could comment on how the Gaussian output corresponds to the NAMD output. I.e., does N-N = VDW?, etc.
Thanks for the help, Spence
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