EulerMaruyama

The EulerMaruyama integrator implements the Euler-Maruyama [Desmond2001] method for simulating Brownian dynamics in the NVT ensemble.

---

• type: Brownian, EulerMaruyama

• parameters:

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

  • viscosity: real: Viscosity of the implicit solvent \([mass/(distance \cdot time)]\) (optional if translational self-diffusion is defined in particle data)

Example:

"eulerMaruyama":{
  "type":["Brownian","EulerMaruyama"],
  "parameters":{
    "timeStep": 0.01,
    "temperature": 1.0,
    "viscosity": 1.0
  }
}

Note

If viscosity is provided, the integrator will compute the translational self-diffusion coefficients for each particle based on their radii.

Warning

This integrator assumes that particle masses and radii are defined in the particle data.

[Desmond2001]

Desmond J. Higham. An algorithmic introduction to numerical simulation of stochastic differential equations. SIAM review, 43(3):525–546, 2001.