LangevinIntegrators
Documentation for LangevinIntegrators.
Initial conditions
LangevinIntegrators.initialize_initcond — FunctionFunction to initialize the init_cond Note si il n'y as pas ce qu'il faut ça va échouer silenciement, il faut mettre un verbose pour montrer ce qui est utilisé
Run the trajectories
LangevinIntegrators.TrajsParams — TypeTrajsParams(;n_steps = 10^4, n_save_iters=1)Set options for samplers.
Fields
- n_steps - Set the number of iterations of the integrator
- n_trajs - Set the number of trajectories to run
- nsaveiters - Set the frequency at which iterations are saved. If nsaveiters=1, every iteration is saved. If nsaveiters=n_steps, only the final iteration is saved.
- savefilenamepattern - The pattern for saving the trajectories. If this include a *, that will be replaced by the id of the traj.
- verbose - Verbose argument
LangevinIntegrators.run_trajectory! — Functionrun_trajectory!(state, integrator)evolve in time one trajectory starting at state and integrated by integrator
Fields
- state - Initial State
- integrator - Friction matrix
LangevinIntegrators.run_trajectories — FunctionFor launching a bunch of trajectories. For distributed computing see examples
Index
LangevinIntegrators.ABOBALangevinIntegrators.ABOBA_HiddenLangevinIntegrators.BAOABLangevinIntegrators.BBKLangevinIntegrators.BBK_KernelLangevinIntegrators.EMLangevinIntegrators.EM_HiddenLangevinIntegrators.ForceFromBasisLangevinIntegrators.ForceFromPotentialLangevinIntegrators.ForceFromScipySplinesLangevinIntegrators.ForceFromSplinesLangevinIntegrators.GJLangevinIntegrators.GJF_KernelLangevinIntegrators.OBABOLangevinIntegrators.PositionVerletLangevinIntegrators.SeparateSpaceLangevinIntegrators.TrajsParamsLangevinIntegrators.VECLangevinIntegrators.VelocityVerletLangevinIntegrators.GJFLangevinIntegrators.LWallLangevinIntegrators.QuadraticLangevinIntegrators.UWallLangevinIntegrators.initialize_initcondLangevinIntegrators.run_trajectoriesLangevinIntegrators.run_trajectory!