Publication:
Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes

Issued Date

2012-07-04

Resource Type

Article

ISSN

15461963
15461955

DOI

10.1166/jctn.2012.2112

Other identifier(s)

2-s2.0-84863109011

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Computational and Theoretical Nanoscience. Vol.9, No.6 (2012), 889-893

Suggested Citation

P. Puphasuk, T. Remsungnen Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes. Journal of Computational and Theoretical Nanoscience. Vol.9, No.6 (2012), 889-893. doi:10.1166/jctn.2012.2112 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/13958

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Title

Refinement of molecular interaction parameters of AMBER force field for CO <inf>2</inf> and 2-methylimidazolate complexes

Author(s)

P. Puphasuk
 T. Remsungnen

Other Contributor(s)

Khon Kaen University
 Mahidol University

Abstract

The intermolecular interaction between CO 2 and 2-Methylimidazole has been derived by modifying the parameters of AMBER force field to ab initio single point energies. Each energy is obtained at HF/6-31G(d). The influence of basis set superposition error (BSSE) has been taken into consideration. We found that the BSSE correction is required for obtaining the reliable interaction energies. The Levenberg-Marquardt algorithm is used for parameters refinement. These new parameters are found to be able to represent QM data better than the original AMBER parameters. Copyright © 2012 American Scientific Publishers.

Keyword(s)

Chemistry
 Engineering
 Materials Science
 Mathematics
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/13958

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Scopus 2011-2015