Hi Katharine
At least in my email, the pink does not show, howwever we can answer it
anyways.
All units are in kcal/mol
There is a flag under verbose for qm/mm that can also shows it in
Hartrees I think.
In your case, the
PM3ESCF value is the QM energy under the influence of the MM set of external charges.
The -1.4501E+05 is the TOTAL energy of the system.
adrian
On 8/31/16 9:52 AM, Corum, Katharine W wrote:
> 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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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Wed Aug 31 2016 - 09:00:05 PDT
