Incorporation of a QM/MM buffer zone in the variational double self-consistent field method

Wangshen Xie, Lingchun Song, Donald G. Truhlar, Jiali Gao

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The explicit polarization (X-Pol) potential is an electronic-structure- based polarization force field, designed for molecular dynamics simulations and modeling of biopolymers. In this approach, molecular polarization and charge transfer effects are explicitly treated by a combined quantum mechanical and molecular mechanical (QM/MM) scheme, and the wave function of the entire system is variationally optimized by a double self-consistent field (DSCF) method. In the present article, we introduce a QM buffer zone for a smooth transition from a QM region to an MM region. Instead of using the Mulliken charge approximation for all QM/MM interactions, the Coulombic interactions between the adjacent fragments are determined directly by electronic structure theory. The present method is designed to accelerate the speed of convergence of the total energy and charge density of the system.

Original languageEnglish (US)
Pages (from-to)14124-14131
Number of pages8
JournalJournal of Physical Chemistry B
Volume112
Issue number45
DOIs
StatePublished - Nov 13 2008

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