[simulator] #

[simulator] table defines what kind of simulation it will perform.

Input Reference #

Common Part #

Some of the fields are common to all the simulators.

[simulator]
type          = "MolecularDynamics"
boundary_type = "Periodic"
precision     = "double"
parallelism   = "OpenMP" # optional

• type: String
  • It defines simulation method. E.g. simulated annealing, steepest descent, etc.
  • See the following section, “Available Simulators”.
• boundary_type: String
  • "Unlimited": No boundary will be applied.
  • "Periodic": It applies periodic boundary of which shape is recutangular box.
  • "PeriodicCuboid": The same as the previous option.
• precition: String
  • "float": Use 32-bit floating point type.
  • "double": Use 64-bit floating point type.
• parallelism: String (Optional. By default, "sequencial".)
  • "OpenMP": Use OpenMP implementation.
  • "sequencial": Run on single core.
• forcefield: Table (Optional. By default, none.)
  • For detail, see MultipleBasinForceField.

Available Simulators #

• MolecularDynamics
  • It performs normal molecular dynamics simulation.
• SimulatedAnnealing
  • It performs simulated annealing simulation with given forcefield.
• SteepestDescent
  • It performs steepest descent method with given forcefield.
• SwitchingForceField
  • It performs normal molecular dynamics simulation but changes forcefields as scheduled order.
• EnergyCalculation
  • It does not perform any simulation but calculates energy from trajectory with given forcefield.