| Package Name | Access | Summary | Updated |
|---|---|---|---|
| biosimspace | public | An interoperable Python framework for biomolecular simulation. | 2025-11-21 |
| somd2 | public | GPU accelerated free-energy pertubation simulation engine | 2025-11-21 |
| loch | public | CUDA accelerated Grand Canonical Monte Carlo (GCMC) water sampling code. | 2025-11-21 |
| ghostly | public | Ghost atom bonded term modifications for alchemical free-energy simulations. | 2025-11-11 |
| sire | public | An advanced molecular modelling framework. | 2025-11-11 |
| openmm | public | A high performance toolkit for molecular simulation. | 2025-03-25 |
| psi4 | public | Open-Source Quantum Chemistry - an electronic structure package in C++ driven by Python | 2025-03-25 |
| kcombu_bss | public | A tool for flexible transformation of a target molecule onto a reference molecule. | 2025-03-25 |
