EulerMaruyamaRigidBody

The EulerMaruyamaRigidBody integrator extends the Euler-Maruyama method to simulate rigid body Brownian dynamics [Delong2015] in the NVT ensemble, including both translational and rotational motion.

---

• type: Brownian, EulerMaruyamaRigidBody

• parameters:

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

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

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

Example:

"eulerMaruyamaRigidBody":{
  "type":["Brownian","EulerMaruyamaRigidBody"],
  "parameters":{
    "timeStep": 0.01,
    "temperature": 1.0,
    "viscosity": 1.0
  }
}

Note

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

Warning

This integrator assumes that particle masses, radii, and orientations (as quaternions) are defined in the particle data.

[Delong2015]

Delong, Steven, Florencio Balboa Usabiaga, and Aleksandar Donev. “Brownian dynamics of confined rigid bodies.” The Journal of chemical physics 143, no. 14 (2015).