ForceFit: A Code to Fit Classical Force Fields to Quantum Mechanical Potential Energy Surfaces
B Waldher and J Kuta and S Chen and N Henson and AE Clark, JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 2307-2316 (2010).
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. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 2307-2316. 2010
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