A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol

Joseph A. Morrone; Mark Tuckerman

doi:10.1016/S0009-2614(03)00111-8

A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol

Joseph A. Morrone, Mark Tuckerman

Chemistry

Research output: Contribution to journal › Article

Abstract

Mixed quantum mechanical/molecular mechanical (QM/MM) models, in which one part of a system is treated at an ab initio level while the rest is described by an empirical force field, are becoming increasingly popular. In this Letter, we describe a simple QM/MM model for methanol (CH₃OH) in which the OH constitutes the ab initio region and is treated within a density functional representation, while the methyl group, the MM region, is treated using the AMBER force field. The model is used to study the structure of the bulk liquid and is shown to compare favorably with the experimental structure.

Original language	English (US)
Pages (from-to)	406-411
Number of pages	6
Journal	Chemical Physics Letters
Volume	370
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(03)00111-8
State	Published - Mar 14 2003

Fingerprint

Methanol

methyl alcohol

field theory (physics)

Liquids

liquids

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Atomic and Molecular Physics, and Optics

Cite this

Morrone, J. A., & Tuckerman, M. (2003). A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol. Chemical Physics Letters, 370(3-4), 406-411. https://doi.org/10.1016/S0009-2614(03)00111-8

A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol. / Morrone, Joseph A.; Tuckerman, Mark.

In: Chemical Physics Letters, Vol. 370, No. 3-4, 14.03.2003, p. 406-411.

Research output: Contribution to journal › Article

Morrone, JA & Tuckerman, M 2003, 'A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol', Chemical Physics Letters, vol. 370, no. 3-4, pp. 406-411. https://doi.org/10.1016/S0009-2614(03)00111-8

Morrone JA, Tuckerman M. A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol. Chemical Physics Letters. 2003 Mar 14;370(3-4):406-411. https://doi.org/10.1016/S0009-2614(03)00111-8

Morrone, Joseph A. ; Tuckerman, Mark. / A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol. In: Chemical Physics Letters. 2003 ; Vol. 370, No. 3-4. pp. 406-411.

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10.1016/S0009-2614(03)00111-8