edoc

A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field

Devereux, Mike and Gresh, Nohad and Piquemal, Jean-Philip and Meuwly, Markus. (2014) A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field. Journal of Computational Chemistry, 35 (21). pp. 1577-1591.

Full text not available from this repository.

Official URL: http://edoc.unibas.ch/dok/A6338880

Downloads: Statistics Overview

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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Wiley
ISSN:0192-8651
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:07 Dec 2016 11:59
Deposited On:06 Feb 2015 09:59

Repository Staff Only: item control page