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Autodesk / molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization
http://moldesign.bionano.autodesk.com
Apache License 2.0
165 stars 37 forks source link

Forcefield objects #147

Closed avirshup closed 7 years ago

avirshup commented 7 years ago

Manages forcefields as full-fledged objects. (these are specifically the full forcefield definitions like amber14sb or charmm22, etc. not just the specific assignments to a given molecule)

avirshup commented 7 years ago

Will resubmit PR based directly off of master