I can not see the pink color
but the energy should be in kcal/mol.
jacopo
> Il giorno 31 ago 2016, alle ore 17:52, Corum, Katharine W <katharine-corum.uiowa.edu> ha scritto:
>
> 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 - 09:00:05 PDT
