Package src :: Package propagators :: Package classes :: Module ImpulseMDL :: Class ImpulseMDL
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Class ImpulseMDL

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       ImpulseMDL

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.

Instance Methods [hide private]
 
init(self, phys, forces, prop)
Initialize propagator: invoke the next propagator in the chain, and compute forces.
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run(self, phys, forces, prop)
Run propagator.
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finish(self, phys, forces, prop)
Finish propagator; In this case just invoke the finish method of the next propagator in the chain
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Method Details [hide private]

init(self, phys, forces, prop)

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Initialize propagator: invoke the next propagator in the chain, and compute forces.

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • prop (Propagator) - MDL Propagator object.

run(self, phys, forces, prop)

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Run propagator.

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • prop (Propagator) - MDL Propagator object.

finish(self, phys, forces, prop)

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Finish propagator; In this case just invoke the finish method of the next propagator in the chain

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • prop (Propagator) - MDL Propagator object.