Package src :: Package propagators :: Package functions :: Module velocityscale
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Module velocityscale

source code

Functions [hide private]
 
velocityscale(phys, forces, io, steps, timestep, fg, t0)
Runs the Leapfrog method, but imposes a scaling of velocities after execution, to keep average kinetic energy constant.
source code
Variables [hide private]
  name = "velocityscale"
Propagator name for the factory
  parameters = 'T0', 300
Parameters and defaults
Function Details [hide private]

velocityscale(phys, forces, io, steps, timestep, fg, t0)

source code 

Runs the Leapfrog method, but imposes a scaling of velocities after execution, to keep average kinetic energy constant.

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.