Journal article
ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces
Journal of computational chemistry, Vol.31(12), pp.2307-2316
09/2010
Handle:
https://hdl.handle.net/2376/107231
PMID: 20340109
Abstract
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy-to-use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.
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Details
- Title
- ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces
- Creators
- Benjamin Waldher - Department of Chemistry, Washington State University, Pullman, Washington 99164, USAJadwiga KutaSamuel ChenNeil HensonAurora E Clark
- Publication Details
- Journal of computational chemistry, Vol.31(12), pp.2307-2316
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900546885401842
- Language
- English
- Resource Type
- Journal article