G-JFLangevin

G-JFLangevin #

G-JFLangevin integrator performs constant temperature simulation according to Langevin equation.

\[\begin{aligned} m\frac{d^2 \bold{r}}{dt^2} &= \bold{f}(\bold{r}) - \alpha\bold{v} + \beta(t) \\ \langle\beta(t)\rangle &= 0 \\ \langle\beta(t)\beta(t')\rangle &= 2\alpha k_B T \delta(t - t') \end{aligned}\]

This method is developed in the following paper.

Example #

[simulator]
# ...
integrator.type = "G-JFLangevin"
integrator.alphas = [
    {index = 0, alpha = 1.0},
    {index = 1, alpha = 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-JFLangevin".
  • alphas: Array of Tables
    • \(\alpha\) of each particle.
  • 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.