Preferred Label : quantum mechanics/molecular mechanics;
IUPAC acronym : MM; QC/MM; QM/MM; QM;
IUPAC definition : Hybrid procedure for the treatment of large molecular systems. A crucial part of the
system (e.g., the chromophore and its surroundings) is treated explicitly by quantum
mechanical (QM) techniques, whereas the rest of the system is approximated by a classical
or molecular mechanics (MM) force field treatment.;
Scope note : sometimes called qc/mm.;
Origin ID : QT07469;
Automatic exact mappings (from CISMeF team)
- See also
Hybrid procedure for the treatment of large molecular systems. A crucial part of the
system (e.g., the chromophore and its surroundings) is treated explicitly by quantum
mechanical (QM) techniques, whereas the rest of the system is approximated by a classical
or molecular mechanics (MM) force field treatment.
