GJF

The GJF (Grønbech-Jensen/Farago) integrator implements a Langevin dynamics algorithm for simulating particles in the NVT ensemble. This integrator is a custom implementation in UAMMD-structured.

  • type: Langevin, GJF

  • parameters:

    • timeStep: real: Time step \([time]\)

    • temperature: real: Temperature of the system \([energy]\)

    • frictionConstant: real: Friction constant for the Langevin thermostat \([1/time]\)

    • resetVelocities: bool: Whether to reset velocities at the start of the simulation (default: true)

Example:

"gjf":{
  "type":["Langevin","GJF"],
  "parameters":{
    "timeStep": 0.01,
    "temperature": 1.0,
    "frictionConstant": 1.0,
    "resetVelocities": true
  }
}

Note

The GJF integrator is known for its improved accuracy in sampling configurational quantities compared to other Langevin integrators.

Warning

This integrator assumes that the particle mass is defined in the particle data.