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)

@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}
}