| Package Name | Access | Summary | Updated |
|---|---|---|---|
| plbenchmarks | public | Protein-ligand benchmark dataset for free energy calculations | 2025-03-25 |
| openff-recharge | public | No Summary | 2025-03-25 |
| openff-evaluator | public | No Summary | 2025-03-25 |
| openforcefields | public | Force fields released by the Open Force Field Initiative | 2025-03-25 |
| propertyestimator | public | No Summary | 2025-03-25 |
| cmiles | public | No Summary | 2025-03-25 |
| fragmenter | public | A toolkit to fragment molecules for QM torsion scans and find torsions that need driving. | 2025-03-25 |
| smirnoff99frosst | public | The smirnoff99Frosst line of force fields | 2025-03-25 |
| cerberus | public | Lightweight, extensible schema and data validation tool for Python dictionaries. | 2025-03-25 |
| ambertools | public | AmberTools | 2025-03-25 |
| hdf5-1820 | public | HDF5 pinned at 1.8.20, for use with Modeller | 2025-03-25 |
| m2r | public | No Summary | 2025-03-25 |
| perses | public | Experiments with expanded ensemble simulation to explore chemical and mutational space | 2025-03-25 |
| cuda75 | public | No Summary | 2025-03-25 |
| cuda80 | public | No Summary | 2025-03-25 |
| cuda92 | public | No Summary | 2025-03-25 |
| cuda91 | public | No Summary | 2025-03-25 |
| cuda90 | public | No Summary | 2025-03-25 |
| skorch | public | No Summary | 2025-03-25 |
| iapetus | public | No Summary | 2025-03-25 |
| forcebalance | public | Systematic force field optimization | 2025-03-25 |
| saltswap | public | No Summary | 2025-03-25 |
| mdentropy | public | Analyze correlated motions in MD trajectories with only a few lines of Python. | 2025-03-25 |
| openmmforcefields | public | No Summary | 2025-03-25 |
| openmm-cuda75 | public | A high performance toolkit for molecular simulation. | 2025-03-25 |
