Package src :: Package propagators :: Package functions :: Module impulse
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Module impulse

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Functions [hide private]
 
impulse(phys, forces, io, steps, cyclelength, fg, nextinteg, *args)
Verlet/r-RESPA propagation method.
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Variables [hide private]
  name = "impulse"
Propagator name for the factory
  parameters = ()
Parameter names and defaults
Function Details [hide private]

impulse(phys, forces, io, steps, cyclelength, fg, nextinteg, *args)

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Verlet/r-RESPA propagation method. Implements the multiple-timestepping Verlet/r-RESPA method, also known as Impulse. This propagator invokes an 'inner' propagator for a specific number of cycles per iteration, then computes its own forces. cf. H. Grubmuller, H. Heller, A. Windemuth and K. Schulten. Generalized Verlet Algorithm for Efficient Molecular Dyanmics Simulatiosn with Long-Range Interactions. Molecular Simulation, vol. 6, pages 121-142, 1991.

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • io (IO) - MDL IO object.
  • steps (int) - Number of steps to run.
  • cyclelength (float) - Number of iterations of inner method.
  • fg (ForceField) - MDL force field for evaluation.
  • nextinteg (function handle) - Method handle for next propagator in the chain
  • args (tuple) - Parameters for the next propagator in the chain