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Title: Force-Field Parameter Fitter

Abstract

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:
Research Org.:
AMES
Sponsoring Org.:
USDOE
Contributing Org.:
F. Zahariev, M. Dick-Perez, N. De Silva, T.L. Windus, M.S. Gordon
OSTI Identifier:
1245425
Report Number(s):
PARFIT; 003636MLTPL00
DOE Contract Number:  
AC02-07CH11358
Resource Type:
Software
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
https://github.com/fzahari/ParFit/blob/master/LICENSE
Source Code Available:
No
Country of Publication:
United States

Citation Formats

. Force-Field Parameter Fitter. Computer software. https://www.osti.gov//servlets/purl/1245425. Vers. 00. USDOE. 27 May. 2015. Web.
. (2015, May 27). Force-Field Parameter Fitter (Version 00) [Computer software]. https://www.osti.gov//servlets/purl/1245425.
. Force-Field Parameter Fitter. Computer software. Version 00. May 27, 2015. https://www.osti.gov//servlets/purl/1245425.
@misc{osti_1245425,
title = {Force-Field Parameter Fitter, Version 00},
author = {},
abstractNote = {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.},
url = {https://www.osti.gov//servlets/purl/1245425},
doi = {},
year = {2015},
month = {5},
note =
}

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