Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.
Publication Date
2018-01Journal Title
Journal of chemical theory and computation
ISSN
1549-9618
Publisher
American Chemical Society
Volume
14
Issue
1
Pages
274-281
Language
eng
Type
Article
This Version
AM
Physical Medium
Print-Electronic
Metadata
Show full item recordCitation
Allen, A., Payne, M., & Cole, D. J. (2018). Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.. Journal of chemical theory and computation, 14 (1), 274-281. https://doi.org/10.1021/acs.jctc.7b00785
Abstract
A modification to the Seminario method [ Int. J. Quantum Chem. 1996, 60, 1271−1277] is proposed, which derives accurate harmonic bond and angle molecular mechanics force field parameters directly from the quantum mechanical Hessian matrix. The new method reduces the average error in the reproduction of quantum mechanical normal-mode frequencies of a benchmark set of 70 molecules from 12.3% using the original method, to 6.3%. The modified Seminario method is fully automated, and all parameters are computed directly from quantum mechanical data, thereby avoiding interdependency between bond and angle parameters and other components of the force field. A complete set of bond and angle force field parameters for the 20 naturally occurring amino acids is also provided for use in the future development of protein force fields.
Sponsorship
EPSRC (1491762)
EPSRC (EP/J017639/1)
EPSRC (EP/L015552/1)
Identifiers
External DOI: https://doi.org/10.1021/acs.jctc.7b00785
This record's URL: https://www.repository.cam.ac.uk/handle/1810/273642
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