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Title: Langevin thermostat for rigid body dynamics.
Authors: Davidchack, RL
Handel, R
Tretyakov, MV
First Published: 21-Jun-2009
Citation: J CHEM PHYS, 2009, 130 (23), pp. 234101-234101
Abstract: 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.
DOI Link: 10.1063/1.3149788
eISSN: 1089-7690
Type: Journal Article
Appears in Collections:Published Articles, Dept. of Mathematics

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