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 and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters.
Davidchack
Ruslan L
RL
Department of Mathematics, University of Leicester, Leicester LE1 7RH, United Kingdom. rld8@mcs.le.ac.uk
Handel
Richard
R
Tretyakov
M V
MV