ParFit is a flexible and extendable framework and library of classes for fitting force-field parameters to data from high-level ab-initio calculations on the basis of deterministic and stochastic algorithms. Currently, the code is fitting MM3 and Merck force-field parameters but could easily extend to other force-field types.
DOE Contract Number:
Software Package Number:
Software Package Contents:
Open Source Software package available from AMES Laboratory at the following URL: https://github.com/fzahari/ParFit
Source Code Available:
United States Department of Energy
F. Zahariev, M. Dick-Perez, N. De Silva, T.L. Windus, M.S. Gordon
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Software Package Details
Title: Force-Field Parameter Fitter
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