EnergyCalculation #

It does not perform any simulation.

It calculates energy of each snapshot written in a given trajectory file, taking one ForceField.

It does not use any Integrator. Also, coordinates specified in [[systems]] will be overwritten by the trajectory file.

Still, it requires [[systems]] field because group of the particle is given in [[systems]].

Example #

[simulator]
type          = "EnergyCalculation"
boundary_type = "PeriodicCuboid"
precision     = "double"
parallelism   = "OpenMP" # optional
file          = "example_position.dcd"

Input Reference #

• type: String
  • Name of the simulator. Here, it is "EnergyCalculation".
• 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": It runs on single core.
• file: String
  • Trajectory file. It considers the input path specified in [files].