ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces
- Los Alamos National Laboratory
- WSU
- NON LANL
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.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 972779
- Report Number(s):
- LA-UR-09-06693; LA-UR-09-6693; TRN: US1001681
- Journal Information:
- Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry
- Country of Publication:
- United States
- Language:
- English
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