|Implements the "Aimless shooting" algorithm|
Aimless shooting uses a specific trial move that defines the algorithm. Therefore, it is not possible to add different trial moves as it is for some of the other TPS algorithms. The only adjustable parameter is "delta timeslices" which defines the maximum shift of a new shooting point from the old shooting point. More...
|Implements a brute force path sampling scheme|
This algorithm creates trajectories in a brute force manner (i.e., without using path sampling). It is primarily useful for testing or demonstration purposes. More...
|Implements the Forward Flux Sampling (FFS) algorithm. More...|
|Implements the Transition Interface Sampling (TIS) algorithm|
Transition interface sampling involves performing TPS on a subset of the A->B reaction coordinate space. Typically, the algorithm involves shooting moves and path reversal moves. Therefore, unlike some of the other algorithms, TIS has its trial moves already built in. The user can configure these trial moves by using the getTrialMoveShot and getTrialMoveTimeReversal member functions. More...
|Implements the standard Transition Path Sampling (TPS) algorithm. More...|