We present a new method for isothermal rigid body simulations using thequaternion representation and Langevin dynamics. It can be combined with thetraditional Langevin or gradient (Brownian) dynamics for the translationaldegrees of freedom to correctly sample the NVT distribution in a simulation ofrigid molecules. We propose simple, quasi-symplectic second-order numericalintegrators and test their performance on the TIP4P model of water. We alsoinvestigate the optimal choice of thermostat parameters.
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