Partial hessian fitting for determining force constant parameters in molecular mechanics

Abstract

We present a new protocol for deriving force constant parameters that are used in molecular mechanics (MM) force fields to describe the bond-stretching, angle-bending, and dihedral terms. A 3 × 3 partial matrix is chosen from the MM Hessian matrix in Cartesian coordinates according to a simple rule and made as close as possible to the corresponding partial… (More)
DOI: 10.1002/jcc.24457

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Cite this paper

@article{Wang2016PartialHF, title={Partial hessian fitting for determining force constant parameters in molecular mechanics}, author={Ruixing Wang and Mikhail Ozhgibesov and Hajime Hirao}, journal={Journal of computational chemistry}, year={2016}, volume={37 26}, pages={2349-59} }