AMBER Archive (2009)

Subject: [AMBER] How to get total energy of a system from QM/MM

From: gunajyoti das (
Date: Wed Dec 02 2009 - 02:56:06 CST

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.

NEH University

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