Hi Everyone! I believe this is a simple question but I can't find an answer. I did QM/MM calculations (using Amber16) and would like to now record the energies to analyze my data. After the QM part finishes my output prints:
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
214 -1.4501E+05 1.3078E+01 1.1420E+02 OE1 8216
BOND = 196.2735 ANGLE = 1148.9420 DIHED = 6040.7597
VDWAALS = 4390.0216 EEL = -185498.4913 HBOND = 0.0000
1-4 VDW = 2013.4429 1-4 EEL = 27211.7618 RESTRAINT = 0.0000
PM3ESCF = -508.1539
Is the number I highlighted in pink my final QM energy? Also what units is this number in? kJ?
Thanks in advance!
Katie
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Received on Wed Aug 31 2016 - 09:00:04 PDT
