Package src :: Package propagators :: Package functions :: Module equilibrate
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Module equilibrate

source code

Functions [hide private]
 
equilibrate(phys, forces, io, steps, timestep, fg, t0, atomstart)
A routine that you can run for NVT equilibration; by default simply runs the Leapfrog method with velocity resetting around a target temperature keeping average kinetic energy constant.
source code
Variables [hide private]
  name = "equilibrate"
Propagator name for the factory
  parameters = 'T0', 300, 'atomstart', 0
Parameters and defaults
Function Details [hide private]

equilibrate(phys, forces, io, steps, timestep, fg, t0, atomstart)

source code 

A routine that you can run for NVT equilibration; by default simply runs the Leapfrog method with velocity resetting around a target temperature keeping average kinetic energy constant. You can specify an atom number to start equilibrating; this is useful if you just want to equilibrate solvent molecules for example. 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.
  • t0 (float) - Kelvin temperature.
  • atomstart (int) - Atom index at which to start equilibration. From 0 to N-1.