| acellera-atm | 0.1.1 | Acellera AToM - Relative Binding Free Energy (RBFE) Calculations. | Apr 10, 2025 | LGPL-3.0 |
| acemanager | 0.0.7 | — | Mar 25, 2025 | Acellera License version 1.0 |
| acemd | 4.0.20.post2 | ACEMD - the next generation molecular dynamic simulation software. Full package. | Mar 13, 2026 | LicenseRef-ACEMD |
| acemd-base | 4.0.20.post2 | Base package for ACEMD with minimal dependencies for running classical MD simulations. | Mar 13, 2026 | LicenseRef-ACEMD |
| acemd-platform | 0.1 | — | Mar 25, 2025 | — |
| boinc | 0.0.1 | — | Mar 25, 2025 | — |
| ffevaluation | 0.2.6 | FFevaluation is a numba implementation of molecular forcefields | Feb 26, 2026 | LicenseRef-HTMD |
| fragalysis | 2.1 | — | Mar 25, 2025 | HTMD Software License version 1.1 |
| HTMD | 2.6.5 | High-Throughput Molecular Dynamics package | Apr 23, 2026 | LicenseRef-HTMD |
| htmd-deps | 2.3.13 | — | Mar 25, 2025 | — |
| htmd-pdb2pqr | 2.1.1+htmd.4 | — | Mar 25, 2025 | BSD |
| jobqueues | 1.0.13 | Unified interface for interacting with queueing systems. | Jan 26, 2026 | LicenseRef-HTMD |
| match | 0.0.6 | — | Mar 25, 2025 | GPL 2 |
| moleculekit | 1.11.15 | — | Apr 28, 2026 | — |
| openmm-plumed2 | 7.1.0 | — | Mar 25, 2025 | — |
| pathos | 0.2.4 | parallel graph management and execution in heterogeneous computing | Jun 16, 2023 | BSD 3-Clause |
| plumed2 | 2.3.3+htmd.4 | PLUMED is an open source library for free energy calculations in molecular systems | Mar 25, 2025 | LGPL |
| pmview | 0.7.48 | A molecular viewer for PlayMolecule. | Oct 7, 2025 | HTMD Software License version 1.1 |
| progress_reporter | 1.3.1 | Python interface for progress reporting | Mar 25, 2025 | MIT |
| protocolinterface | 0.4.7 | — | Mar 25, 2025 | Acellera Proprietary |
| psfgen | 2.0.0_1 | — | Mar 25, 2025 | University of Illinois NAMD Molecular Dynamics Software Non-Exclusive, Non-Commercial Use License |
| rdock | 2022.0+4 | A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids | Feb 20, 2026 | LGPLv3 |
| vina | 1.1.101 | Autodock Vina | Mar 25, 2025 | Apache |
