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A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field
Author(s) -
Devereux Mike,
Gresh Nohad,
Piquemal JeanPhilip,
Meuwly Markus
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23661
Subject(s) - force field (fiction) , parametrization (atmospheric modeling) , field (mathematics) , polarizability , statistical physics , classical mechanics , physics , mathematics , quantum mechanics , molecule , pure mathematics , radiative transfer
A supervised, semiautomated approach to force field parameter fitting is described and applied to the SIBFA polarizable force field. The I‐NoLLS interactive, nonlinear least squares fitting program is used as an engine for parameter refinement while keeping parameter values within a physical range. Interactive fitting is shown to avoid many of the stability problems that frequently afflict highly correlated, nonlinear fitting problems occurring in force field parametrizations. The method is used to obtain parameters for the H 2 O, formamide, and imidazole molecular fragments and their complexes with the Mg 2+ cation. Reference data obtained from ab initio calculations using an auc‐cc‐pVTZ basis set exploit advances in modern computer hardware to provide a more accurate parametrization of SIBFA than has previously been available. © 2014 Wiley Periodicals, Inc.