Package src :: Package propagators :: Package classes :: Module BBKMDL :: Class BBKMDL
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Class BBKMDL

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       BBKMDL

Implements BBK propagation. cf. A. Brunger, C. B. Brooks and M. Karplus. Stochastic Boundary Conditions for Molecular Dynamics Simulations of ST2 Water. Chem. Phys. Lett, v. 105, pages 495-500, 1982.

Instance Methods [hide private]
 
init(self, phys, forces, prop)
Set and initialize the propagator.
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run(self, phys, forces, prop)
Execute the propagator.
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Instance Variables [hide private]
  gamma
Dissipative factor
Method Details [hide private]

init(self, phys, forces, prop)

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Set and initialize the propagator.

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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Execute the propagator.

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