Pinned

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 47 9

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 118 14

4. OpenFreeEnergy/ExampleNotebooks OpenFreeEnergy/ExampleNotebooks Public

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

   Jupyter Notebook 29 4

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. PyGromosTools PyGromosTools Public

   Forked from rinikerlab/PyGromosTools

   This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

   Python 1