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madscatt / zazmol

Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker
GNU General Public License v3.0
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charmm_names in properties? #34

Closed madscatt closed 7 years ago

madscatt commented 7 years ago

Should be in topology.CharmmTopology(). Move it there, adjust the output type (i.e. make it return a dictionary), adjust tests.

madscatt commented 7 years ago

Also need to update this for charm 36. Perhaps have charmm 27 & charmm 36 versions?

madscatt commented 7 years ago

Moved to topology.CharmmTopology(). Tests passed.