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1. rinikerlab/Ensembler rinikerlab/Ensembler Public

   Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of model…

   Python 51 8

2. rinikerlab/restraintmaker rinikerlab/restraintmaker Public

   Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on …

   Python 17 4

3. OpenFreeEnergy/openfe OpenFreeEnergy/openfe Public

   The Open Free Energy toolkit

   Python 147 21

4. OpenFreeEnergy/ExampleNotebooks OpenFreeEnergy/ExampleNotebooks Public

   Notebooks demonstrating how to do simple tasks related to free energy calculations.

   Jupyter Notebook 40 5

5. reeds reeds Public

   Forked from rinikerlab/reeds

   This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

   Python

6. GameThePy GameThePy Public

   A GameTheory library in it's making

   Python