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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