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Title: Force-Field Parameter Fitter

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.
Publication Date:
OSTI Identifier:
1245425
Report Number(s):
PARFIT; 003636MLTPL00
DOE Contract Number:
AC02-07CH11358
Software Revision:
00
Software Package Number:
003636
Software Package Contents:
Open Source Software package available from AMES Laboratory at the following URL: https://github.com/fzahari/ParFit
Software CPU:
MLTPL
Open Source:
Yes
Source Code Available:
No
Research Org:
AMES
Sponsoring Org:
United States Department of Energy
Contributing Orgs:
F. Zahariev, M. Dick-Perez, N. De Silva, T.L. Windus, M.S. Gordon
Country of Publication:
United States

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