Hi amber users,
I carried out QM/MM calculation on a RNA trinucleotide sequence (GCC) in explicit water marking the three RNA residues for QM treatment. The final results after energy minimization were as follows,
Maximum number of minimization cycles reached.
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
5000 -8.3914E+03 1.4084E+01 3.7616E+01 O 794
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
VDWAALS = 593.4219 EEL = -7964.3599 HBOND = 0.0000
1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT = 0.0000
PM3ESCF = -1020.4525
Here the "PM3ESCF = -1020.4525" is the energy from the QM part ( the RNA residues), but if I want to get the total energy of the whole system in Kcal/mol, then how should I proceed from here.
With high regards, thanking in advance.
Gunajyoti
NEH University
India
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Received on Wed Dec 02 2009 - 01:00:02 PST
