TY - JOUR
T1 - A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol
AU - Morrone, Joseph A.
AU - Tuckerman, Mark E.
N1 - Funding Information:
The authors would like to acknowledge A.K. Soper, C.J. Wormald, and A.K. Adya for making their neutron scattering data for liquid methanol available to us and A.K. Adya for useful correspondences. The authors would also like to acknowledge Professor Ursula Röthlisberger for providing us with the monovalent pseudopotential used in this work. This work has been supported by NSF CHE-9875824, the Research Corporation RI0218, the Camille and Henry Dreyfus Foundation TC-02-012, by the Beckman Foundation who supported J.A.M. during the period from June 2000 to August 2001 under the Beckman Undergraduate Scholars Program, and by Pfizer, Inc. who supported J.A.M. under an Undergraduate Research Fellowship in Computational Chemistry during the summer of 2002. All calculations were performed using the supercomputing resources made available under NRAC allocation MCA00N011s, at the Hewlett–Packard high-performance computing facility in Richardson, TX and on the Terascale Computing system, LeMieux, at the Pittsburgh Supercomputing Center under allocation DMR020005P.
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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U2 - 10.1016/S0009-2614(03)00111-8
DO - 10.1016/S0009-2614(03)00111-8
M3 - Article
AN - SCOPUS:0037436372
SN - 0009-2614
VL - 370
SP - 406
EP - 411
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -