Package src :: Package propagators :: Package functions :: Module bbk
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Module bbk

source code

Functions [hide private]
 
bbk(phys, forces, io, steps, timestep, fg, temp, gamma, seed)
Brunger-Brooks-Karplus propagation method.
source code
Variables [hide private]
  name = "bbk"
Propagator name for the factory
  parameters = "temp", 300, "gamma", 2, "seed", 1234
Parameter names and defaults
Function Details [hide private]

bbk(phys, forces, io, steps, timestep, fg, temp, gamma, seed)

source code 

Brunger-Brooks-Karplus propagation method. 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. Single timestepping.

Parameters:
  • phys (Physical) - The physical system.
  • forces (Forces) - MDL Forces object.
  • io (IO) - MDL IO object.
  • steps (int) - Number of steps to run.
  • timestep (float) - Timestep for propagation.
  • fg (ForceField) - MDL force field for evaluation.
  • temp (float) - Kelvin temperature.
  • gamma (float) - Friction constant in Langevin dynamics.
  • seed (int) - Random number seed