Transition Path Sampling (TPS) Library
TPS Transition path sampling (TPS) is method used to study rare events in molecular simulations. The simulation of rare events requires specialized techniques, many of which have been developed recently. Our aim is to incorporate these new techniques into a standard simulation toolkit that can be used broadly within the chemical sciences.
Current Status
The TPS library has been under development for a few months. We have implemented the following features so far:
- Standard Transition Path Sampling
- Aimless Shooting Method
- Fully functional plugin for LAMMPS atomistic Molecular Dynamics simulations
- Python wrappers via SWIG, including director support for virtual members
- Integration with the VMD molecular visualizer
- Library Documentation via Doxygen
- Some example problems
