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1. mbuild mbuild Public

   A hierarchical, component based molecule builder

   Python 221 83

2. foyer foyer Public

   A package for atom-typing as well as applying and disseminating forcefields

   Python 145 79

3. gmso gmso Public

   Flexible storage of chemical topology for molecular simulation

   Python 71 39

4. mosdef-workflows mosdef-workflows Public

   Sample molecular simulation workflows using a MoSDeF and community tools

   Jupyter Notebook 17 25

5. mosdef_tutorials mosdef_tutorials Public

   A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit

   Jupyter Notebook 27 19

6. msibi msibi Public

   A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)

   Python 20 16