A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

Jiali Gao, Cristobal Alhambra

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

Abstract

A method is described to incorporate the Ewald lattice-sum method into quantum mechanical calculations in hybrid quantum and molecular mechanical (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 computed using the hybrid QM/MM-Ewald method, and comparison was made to results obtained with standard spherical cutoff. The results indicate that the hybrid QM/MM-Ewald method can be effectively used to include long-range electrostatic interactions in quantum mechanical calculations of condensed media.

Original languageEnglish (US)
Pages (from-to)1212-1217
Number of pages6
JournalJournal of Chemical Physics
Volume107
Issue number4
DOIs
StatePublished - Jul 22 1997

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