Quantum Mechanics/ Molecular Mechanics (QM/MM). Todd J. Martinez. The QM/MM Idea. Multi-layered method. Monard, et. al, Acc. Chem. Res., 32 , 904 (1999). QM/MM Partitioning. E = E QM + E MM + E QM/MM. The tough part – how do QM and MM interact?. Energy of MM subsystem.
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Todd J. Martinez
Monard, et. al, Acc. Chem. Res., 32, 904 (1999)
E = EQM + EMM + EQM/MM
The tough part – how do QM
and MM interact?
Energy of MM subsystem
Warshel and Levitt, J. Mol. Biol.
Field, Bash and Karplus, J. Comp. Chem.
Not clear which force fields to use – much experience with
expected accuracy of ab initio methods alone and MM
methods alone, but not much with QM/MM
No direct map from wavefunction to parameters
Oft-used approximation (questionable):
Charge for solvated ion
will be essentially
Frozen orbital ideas: