Langevin thermostat for rigid body dynamics

Langevin thermostat for rigid body dynamics.

We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the canonical distribution in a simulation of rigid molecules. We propose simple, quasisymplectic second-order numerical integrators a...

New Langevin and gradient thermostats for rigid body dynamics.

We introduce two new thermostats, one of Langevin type and one of gradient (Brownian) type, for rigid body dynamics. We formulate rotation using the quaternion representation of angular coordinates; both thermostats preserve the unit length of quaternions. The Langevin thermostat also ensures that the conjugate angular momenta stay within the tangent space of the quaternion coordinates, as requ...

The Langevin Limit of the Nosé-Hoover-Langevin Thermostat

In this note we study the asymptotic limit of large variance in a stochastically perturbed thermostat model, the Nosé-Hoover-Langevin device. We show that in this limit, the model reduces to a Langevin equation with one-dimensional Wiener process, and that the perturbation is in the direction of the conjugate momentum vector. Numerical experiments with a double well potential corroborate the as...

Title : Rigid body dynamics

3D Rigid Body Dynamics

The difficulty of describing the positions of the body-fixed axis of a rotating body is approached through the use of Euler angles: spin ψ̇, nutation θ and precession φ shown below in Figure 1. In this case we surmount the difficulty of keeping track of the principal axes fixed to the body by making their orientation the unknowns in our equations of motion; then the angular velocities and angula...