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Cover Image, Volume 37, Issue 26
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24485
Subject(s) - hessian matrix , cover (algebra) , computer science , matrix (chemical analysis) , field (mathematics) , force field (fiction) , combinatorics , mathematics , artificial intelligence , pure mathematics , chemistry , engineering , mechanical engineering , chromatography
A reliable set of force‐field parameters is a crucial prerequisite for molecular mechanics simulations. On page 2349 (DOI: 10.1002/jcc.24457 ), Ruixing Wang, Mikhail Ozhgibesov, and Hajime Hirao present a force‐field parameterization scheme called partial Hessian fitting that allows the derivation of force constant parameters to describe bond‐stretching, angle‐bending, and dihedral terms. A 3 × 3 partial matrix chosen according to a simple rule is made as close as possible to the corresponding partial Hessian matrix computed using quantum mechanics.