OpenPathSampling
Path sampling methods, such as transition path sampling (TPS) and transition interface sampling (TIS) make it possible to extend the timescale that would otherwise be accessible to simulations. However, there was no easy-to-use software for the most efficient versions of these methods, and so my colleagues and I developed OpenPathSampling (OPS), an open-source Python framework for path sampling simulations. OPS is designed to be both easy for novices to use, and straightforward for methods developers to contribute to.
In addition to the articles and presentations listed below, see the main OpenPathSampling website for many more tutorials I’ve developed.
Blog posts on this topic:
- Talk at Electronic Structure Software Development meeting
- Talk about OpenPathSampling at ACS National Meeting
- American Physical Society March Meeting talk
- Articles about OpenPathSampling published
- Poster of path sampling and OpenPathSampling at Machine Learning School
- Talk about parallelization of RETIS
- Talk about the LAMMPS engine in OpenPathSampling
- Poster on path sampling and OpenPathSampling at RARE 2017
- Poster on path sampling and OpenPathSampling at E-CAM General Assembly
- Talk at the Vrij Universiteit Amsterdam about OpenPathSampling
- Workshop on OpenPathSampling in Traunkirchen, Austria
- Talk about OpenPathSampling at CECAM reaction coordinates workshop
- Talk about OpenPathSampling at Dutch MD Day