Tools for Power Users¶
For common situations, we try to make OpenPathSampling as simple to use as possible. However, sometimes you want to do something that isn’t already widely practiced. For that, we have developed tools to allow you to create new approaches without needing to dive fully into software development. In particular, we have extremely powerful tools for creating new path ensembles and new path movers.
Path Ensembles¶
OpenPathSampling grew out of the idea that commonly used path ensembles could be seen as set-theoretic combinations of simpler ensembles. This motivated the development of OpenPathSampling, and later motivated the development of Path Ensemble Theory to provide the full mathematical framework for the OpenPathSampling code. Although the mathematics are complicated, the result is a very easy to use and very powerful approach to build complicated ensembles from simple ones.
We recommend that anyone working with this level of development become familiar with the mathematics behind it, because there are subtle pitfalls to avoid.