Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
Article
Das, D, Eurenius, KP, Billings, EM et al. (2002). Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
. JOURNAL OF CHEMICAL PHYSICS, 117(23), 10534-10547. 10.1063/1.1520134
Das, D, Eurenius, KP, Billings, EM et al. (2002). Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
. JOURNAL OF CHEMICAL PHYSICS, 117(23), 10534-10547. 10.1063/1.1520134
Problems with the most common QM/MM partition methods were demonstrated for rotational barriers and proton exchanges of small model systems. Such problems were traced to the representation of critical electrostatic interactions between the MM and QM regions. In particular, exclusion of the MM host atom charge from the QM calculation, required in the single link atom method adversely influenced these energies. With the single link atoms, improved proton exchange energies were obtained. The improvement was traced to a more balanced electrostatic field for the QM calculation.
