Jl. Gao et C. Alhambra, A HYBRID SEMIEMPIRICAL QUANTUM-MECHANICAL AND LATTICE-SUM METHOD FOR ELECTROSTATIC INTERACTIONS IN FLUID SIMULATIONS, The Journal of chemical physics, 107(4), 1997, pp. 1212-1217
A method is described to incorporate the Ewald lattice-sum method into
quantum mechanical calculations in hybrid quantum and molecular mecha
nical (QM/MM) fluid simulations. The procedure is illustrated through
standard free energy perturbation calculations in the context of Monte
Carlo simulations. The free energy of hydration of chloride ion was c
omputed using the hybrid QM/MM-Ewald method, and comparison was made t
o results obtained with standard spherical cutoff, The results indicat
e that the hybrid QM/MM-Ewald method can be effectively used to includ
e long-range electrostatic interactions in quantum mechanical calculat
ions of condensed media. (C) 1997 American Institute of Physics.