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A very simple explicit integrator for the rotational motion of rigid linearmolecules is presented which can preserve the rigidity of the molecules withoutrequiring any constraint force. The integrator is time-reversible andsymplectic, thus preserving volume in phase space. It also conserves angularmomentum. As expected, having all these virtues, it remains stable for largetime-steps. Both the leap-frog and velocity-Verlet versions of the integratorare described. Since it features angular velocities explicitly, the integratorcan be conveniently coupled to different thermostats. As a specific example,the Nose-Hoover thermostatting is discussed in detail to aid readyimplementation. A simpler and faster adaptation of the main integrator,appropriate for double precision computing, is also offered.

Time-Reversible, Symplectic, Angular Velocity Based Integrator for Rigid Linear Molecules