Slides

QM/MM
• Combina4on of accuracy (QM) and speed (MM)
• Total energy in addi4ve schemes
E QM / MM = E QM
{ }
{ }
( )
( )
{ R α }
{ }
{ }, R I
{ }
( ) + E MM ( R ) I
+ E QM − MM ( R )
α
• E QM R α
: e.g. energy from the Kohn-­‐Sham Hamiltonian H KS e
• E MM
: the force field energy
R J
First introduced by: A. Warshel, M. Levitt J. Mol. Biol. 1976, 103, 227.
Recent review: H.M. Senn, W. Thiel Ang. Chem. Int. Ed. 2009, 48, 1198.