PyRETIS

PyRETIS is Python software for rare-event molecular simulation. It implements transition interface sampling (TIS), replica exchange transition interface sampling (RETIS) and infinite swapping, computing reaction rates and transition mechanisms for events far too infrequent to reach with plain molecular dynamics. It drives GROMACS, LAMMPS, CP2K and OpenMM, and ships its own internal engines.

Install with pip install pyretis.

• Documentation — PyRETIS 4 (develop), the current documentation.
• Stable 3.0.6 version
• Source repository on GitLab
• Scientific results reproduced with PyRETIS
• llms.txt — documentation index for language-model agents