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Cover Image, Volume 39, Issue 6
Publication year - 2018
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.25143
Subject(s) - hessian matrix , cover (algebra) , volume (thermodynamics) , computer science , citation , image (mathematics) , field (mathematics) , information retrieval , mathematics , artificial intelligence , world wide web , physics , pure mathematics , engineering , mechanical engineering , thermodynamics
Molecular mechanics (MM) is a useful tool for simulating the behavior of very large molecular systems. On page 307, Ruixing Wang, Mikhail Ozhgibesov, and Hajime Hirao discuss how to efficiently determine the force‐field parameters used in MM. Full Hessian fitting (FHF) and internal Hessian fitting (IHF) schemes are presented, together with their predecessor: partial Hessian fitting (PHF) scheme. In all these methods, Hessian matrices are used but in somewhat different ways. (DOI: 10.1002/jcc.25100 ).