SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of microscopic on macroscopic phenomena. Accurate molecu...

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Bibliographic Details
Main Authors: Dirk Reith, Marco Hülsmann
Format: Article
Language:English
Published: MDPI AG 2013-09-01
Series:Entropy
Subjects:
force field parameterization
molecular simulations
atomistic models
derivative-free optimization
sparse grids
smoothing procedures
Online Access:http://www.mdpi.com/1099-4300/15/9/3640

Internet

http://www.mdpi.com/1099-4300/15/9/3640

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