ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces |
| |
Authors: | Benjamin Waldher Jadwiga Kuta Samuel Chen Neil Henson Aurora E Clark |
| |
Institution: | 1. Department of Chemistry, Washington State University, Pullman, Washington 99164;2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 |
| |
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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 |
| |
Keywords: | force matching force field potential energy surfaces |
|
|