SimulatedAnnealing

SimulatedAnnealing #

It runs simulated annealing simulation.

It takes one system and one forcefield to run the simulation.

Example #

[simulator]
type           = "SimulatedAnnealing"
boundary_type  = "Unlimited"
precision      = "double"
parallelism    = "OpenMP" # optional
delta_t        = 0.1
total_step     = 50_000
save_step      = 100
each_step      = 100
schedule.type  = "linear"
schedule.begin = 300.0 # temperature in [K]
schedule.end   = 150.0 # temperature in [K]

integrator.type = "UnderdampedLangevin"
integrator.parameters = [
    # ...
]

Input Reference #

  • type: String
    • Name of the simulator. Here, it is "SimulatedAnnealing".
  • boundary_type: String
    • Type of the boundary condition. The size will be specified in [[systems]].
    • "Unlimited": No boundary condition will applied.
    • "Periodic": Periodic boundary condition will be applied. The shape is recutangular box.
  • precision: String
    • Precision of floating point number used in the simulation.
    • "float": 32bit floating point number.
    • "double": 64bit floating point number.
  • parallelism: String (Optional. By default, "sequencial".)
    • "OpenMP": OpenMP implementation will be used.
    • "sequencial": Simulation runs on single core.
  • seed: Integer
    • Random number generator will be initialized by this value.
  • delta_t: Floating
    • Time step of the simulation. The unit depends on the unit system defined in [units]
  • total_step: Integer
    • Total time step of the simulation.
  • save_step: Integer
    • The state of the system will be saved at this interval.
  • each_step: Integer
    • The temperature of the system will be updated at this interval.
  • schedule: Table
    • The schedule for temperature control. See below.
  • integrator: Table

schedule Table #

  • type: String
    • Type of the control curve. Available curves are below.
    • "linear"
  • begin: Floating
    • The temperature at the first frame. The unit is [K].
  • end: Floating
    • The temperature at the last frame. The unit is [K].