Path Sampling Algorithms

Classes
class	TpsAlgorithmAimlessShooting
	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...
class	TpsAlgorithmBruteForce
	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...
class	TpsAlgorithmFFS
	Implements the Forward Flux Sampling (FFS) algorithm. More...
class	TpsAlgorithmTIS
	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...
class	TpsAlgorithmTPS
	Implements the standard Transition Path Sampling (TPS) algorithm. More...