Unbiased Rotational Moves for Rigid-Body Dynamics

We introduce an unbiased protocol for performing rotational moves in rigid-body dynamic s sim-ulations. This approachbased on the analytic solution for the rotational equations of motion for an orthogonal coordinate system at constant angular velocityremoves deficiencies th at have been largely ignored in Brownian dynamics simulations, namely errors for finite rotatio ns that result from applying the noncommuting rotational matrices in an arbitrary order. The de veloped approach should thus be used instead to rotate local coordinate frames in Langevin and Brownian dynamics simulations.

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