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A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol
- Source :
-
Chemical Physics Letters . Mar2003, Vol. 370 Issue 3/4, p406. 6p. - Publication Year :
- 2003
-
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 (<f>CH3OH</f>) 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. [Copyright &y& Elsevier]
- Subjects :
- *MOLECULAR dynamics
*DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 370
- Issue :
- 3/4
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 9144685
- Full Text :
- https://doi.org/10.1016/S0009-2614(03)00111-8