MoSDeF - the Molecular Simulation Design Framework

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1. mbuildmbuildPublic

   A hierarchical, component based molecule builder

   Python 222 82

2. foyerfoyerPublic

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

   Python 147 80

3. gmsogmsoPublic

   Flexible storage of chemical topology for molecular simulation

   Python 73 38

4. mosdef-workflowsmosdef-workflowsPublic

   Sample molecular simulation workflows using a MoSDeF and community tools

   Jupyter Notebook 17 25

5. mosdef_tutorialsmosdef_tutorialsPublic

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

   Jupyter Notebook 27 19

6. msibimsibiPublic

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

   Python 20 16