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Joined: Dec 2005
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Kenno Offline OP
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Version 0.9.1 beta of the lsfitpar program for robust fitting of bonded parameters is available on GitHub under the Affero GPL. See the README file for compilation and usage instructions. Also included in the repository is an examples subdirectory containing a tutorial that guides the reader through the practical aspects of bonded parameter fitting and the different features of the lsfitpar program, and a scripts subdirectory with handy helper scripts (the tutorial explains their usage). We hope this material will be helpful to your research, and appreciate feedback (BUT *NOT* IN THIS THREAD! START ANOTHER ONE!)


Reference: K. Vanommeslaeghe, M. Yang, A. D. MacKerell Jr., Robustness in the fitting of Molecular Mechanics parameters, J. Comput. Chem. 2015, 36, 1083-1101. DOI:10.1002/jcc.23897 .


Last edited by Kenno; 05/31/15 09:33 PM. Reason: no HTML preview.
Joined: Dec 2005
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Kenno Offline OP
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Binaries are now available on my lsfitpar page, so that you can try out the new program and its tutorial without spending time figuring out how to compile it.


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