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# Module neqsteppropagator

source code

Propagator class employing stepwise trajectories as used in the NCMC algorithm (Nilmeier et al., "Nonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation", PNAS 2011)

Classes
| AbstractHeatWorkJacobianLogger Abstract class defining the interface for objects keeping track of and accumulating heat, work and the Jacobian during a nonequilibrium trajectory.
| AbstractMCPropagation System propagation by some MC algorithm.
| AbstractMDPropagation System propagation by some MD algorithm
| AbstractPerturbation Describes an abstract system perturbation
| AbstractPerturbationParam Subclasses hold informations required for different kinds of system perturbation
| AbstractPropagation Describes an abstract system propagation
| AbstractPropagationParam Subclasses hold informations required for different kinds of system propagation
| AbstractStepStatistics Abstract class defining a minimal interface for objects allowing to store statistics of what happens in Step instances.
| AbstractSystemInfo Subclasses hold all information describing a current system setup (Hamiltonian, boundaries, ...)
| DummyStepStatistics
| HMCPropagation System propagation by HMC
| HMCPropagationParam Holds all required information for propagating a system by HMC.
| HamiltonianSysInfo Holds information describing a system by its Hamiltonian only.
| MDParam Holds all required information for calculating a MD trajectory.
| MDPropagationParam
| NonequilibriumStepPropagator Propagator class which propagates a system using NCMC-like stepwise trajectories
| NonequilibriumTrajectory Trajectory holding additional information about energy difference the Jacobian.
| PerturbationResult Instances hold the result of a perturbation.
| PlainMDPropagation System propagation by plain, microcanonical MD
| PlainMDPropagationParam Holds all required information for propagating a system by MD.
| Protocol Describes a stepwise protocol as in Nilmeier et al.
| ReducedHamiltonian Describes a reduced Hamiltonian (Hamiltonian, its position gradient and the system temperature)
| ReducedHamiltonianPerturbation System perturbation by changing the reduced Hamiltonian
| Step Defines a step in an NCMC-like stepwise protocol.
| TrivialHeatWorkJacobianLogger