Cover Image, Volume 37, Issue 26 | Zendy

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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.

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