g-BAOABLangevin

g-BAOABLangevin #

g-BAOABLangevin integrator performs constant temperature simulation according to Langevin equation.

Unlike BAOABLangevin, it handles bond length constraints appropreately.

g-BAOABLangevin is developed in the following paper.

Example #

[simulator]
integrator.type = "g-BAOABLangevin"
integrator.gammas = [
    {index = 0, gamma = 1.0},
    {index = 1, gamma = 1.0},
    # ...
]

Input reference #

Some of the other parameters, such as delta_t, are defined in [simulator] table.

  • type: String
    • Name of the integrator. Here, it is "g-BAOABLangevin".
  • gammas: Array of Tables
    • \(\gamma_i\) of the particles.
  • remove: Table (optional)
    • translation and rotation: Boolean
      • If true, it removes the total translation and rotation. Otherwise, it does nothing.
    • rescale: Boolean
      • If true, it rescales all the velocities to make kinetic energy constant.
    • By default, all the fields becomes false.

Remarks #

This feature is developed by contributor, @yutakasi634.