Dear Amber,
This issue has already been dealt with on this list, but I did not
quite get it, so here we go again:
In QM/MM calculation with DFTB as QM engine one gets output like (with Amber10)
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -2.1816E+04 1.7957E+01 1.4342E+02 C36 12502
BOND = 2156.1278 ANGLE = 6029.2390 DIHED = 9228.7109
VDWAALS = -7560.4126 EEL = -52399.6187 EGB = -5475.9033
1-4 VDW = 2123.9140 1-4 EEL = 37427.0797 RESTRAINT = 0.0000
DFTBESCF= -13345.6223
Question: What is included in the term 'DFTBESCF'
Is it only the QM energy of the QM region (terminated with H atoms)
and electrostatic interaction of QM nuclei and electron cloud with
unscaled point charges of the MM region?
Vdw interaction between QM and MM region is in included into 'VDWAALS'
and '1-4 VDW' ?
Possible bond, angle and dihedral terms between QM and MM regions are
included into the classical terms (BOND, ANGLE, DIHED)?
Solvation energy of QM region is in included into EGB ?
Did I get it right?
terveisin, Markus
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Received on Thu Dec 16 2010 - 08:00:02 PST
