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cmelab / planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
GNU General Public License v3.0
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Add constrainmol to planckton workflow #28

Open jennyfothergill opened 3 years ago

jennyfothergill commented 3 years ago

https://github.com/rsdefever/constrainmol This would be a good option for making sure bonds are good starting lengths when initializing rigid bodies from smiles.