Engines

One of the most powerful features of OpenPathSampling is that it is independent of the underlying engine. This means that it can be used for a wide variety of simulations, including many outside its original domain of molecular dynamics.

Before diving into the details of engines, let’s briefly discuss what an engine does. Path sampling (and related) approaches are based on studying groups of trajectories. Each trajectory is a time series of “snapshots” of the system. In order to generate a trajectory, we need some algorithm to propagate from one snapshot to the next. This is what the engine does.

OpenPathSampling was developed in the context of molecular dynamics, and much of the language we use is based on that. If you are unfamiliar with molecular dynamics, we recommend chapter 4 of Frenkel & Smit. However, OPS is designed to work with engines far outside the realm of standard molecular dynamics. Any time series of some sort of point in a multidimensional space can be studied with OPS. The sections ??? and ??? will touch on how to implement engines that do not only deal with standard molecular dynamics.

• Overview of Engines
• Snapshot Features
• Direct API for Engines
• Indirect API for Engines
• Advanced Engines