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1. openmm openmm Public

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

   C++ 1.6k 541

2. pdbfixer pdbfixer Public

   PDBFixer fixes problems in PDB files

   Python 527 118

3. openmmforcefields openmmforcefields Public

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

   Python 284 83

4. openmm-torch openmm-torch Public

   OpenMM plugin to define forces with neural networks

   C++ 193 27

5. openmm-tensorflow openmm-tensorflow Public

   OpenMM plugin to define forces with neural networks

   C++ 32 6

6. openmm-plumed openmm-plumed Public

   OpenMM plugin to interface with PLUMED

   C++ 66 24