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 | |
| State | Published - Mar 14 2003 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
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
}
TY - JOUR
T1 - A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol
AU - Morrone, Joseph A.
AU - Tuckerman, Mark
PY - 2003/3/14
Y1 - 2003/3/14
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0037436372&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(03)00111-8
DO - 10.1016/S0009-2614(03)00111-8
M3 - Article
VL - 370
SP - 406
EP - 411
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -