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1. openmm openmm Public

   OpenMM is a toolkit for molecular simulation using high performance GPU code.

   C++ 1.9k 620

2. pdbfixer pdbfixer Public

   PDBFixer fixes problems in PDB files

   Python 663 130

3. openmmforcefields openmmforcefields Public

   CHARMM and AMBER forcefields for OpenMM (with small molecule support)

   Rich Text Format 374 89

4. spice-dataset spice-dataset Public

   A collection of QM data for training potential functions

   Python 198 11

5. openmm-ml openmm-ml Public

   High level API for using machine learning models in OpenMM simulations

   Python 176 47

6. openmm-setup openmm-setup Public

   An application for configuring and running simulations with OpenMM

   HTML 81 19