Force-Field Parameter Fitter
Software
·
OSTI ID:1245425
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.
- Short Name / Acronym:
- PARFIT; 003636MLTPL00
- Project Type:
- https://github.com/fzahari/ParFit/blob/master/LICENSE
- Version:
- 00
- Programming Language(s):
- Medium: X; OS: Independent; Compatibility: Multiplatform
- Research Organization:
- AMES
- Sponsoring Organization:
- USDOE
- Contributing Organization:
- F. Zahariev, M. Dick-Perez, N. De Silva, T.L. Windus, M.S. Gordon
- DOE Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1245425
- Country of Origin:
- United States
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