A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 2834792
Author(s) Devereux, Mike; Gresh, Nohad; Piquemal, Jean-Philip; Meuwly, Markus
Author(s) at UniBasel Meuwly, Markus
Year 2014
Title A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field
Journal Journal of Computational Chemistry
Volume 35
Number 21
Pages / Article-Number 1577-1591
Keywords SIBFA, polarizable force field, parametrization, parameter fitting, I-NoLLS
Abstract 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 H2O, formamide, and imid-azole molecular fragments and their complexes with the Mg2+ 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. (C) 2014 Wiley Periodicals, Inc.
Publisher Wiley
ISSN/ISBN 0192-8651
edoc-URL http://edoc.unibas.ch/dok/A6338880
Full Text on edoc No
Digital Object Identifier DOI 10.1002/jcc.23661
ISI-Number 000339958200006
Document type (ISI) Article
 
   

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