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Langevin thermostat for rigid body dynamics

2009; American Institute of Physics; Volume: 130; Issue: 23 Linguagem: Inglês

10.1063/1.3149788

1520-9032

Ruslan L. Davidchack, Richard Handel, M. V. Tretyakov,

Spectroscopy and Quantum Chemical Studies

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.