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openforcefield / smirnoff99Frosst

A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Creative Commons Attribution 4.0 International
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Conda installable #19

Closed nathanmlim closed 7 years ago

nathanmlim commented 7 years ago

This PR makes the forcefield file conda installable through our own anaconda channel.

nathanmlim commented 7 years ago

The only way I could see to make it conda installable was to basically turn it into a package using the manifest.in/setup.py. So one just calls conda build . and then anaconda upload /path/to/smirff99frosst.tar.bz which will put it into the mobleylab channel.