Brownian dynamics simulation of rotational correlation functions for a three-body macromolecular model on an ETA10 supercomputer
1991
Ying, R. | Peters, M.
A former investigation of the rotational dynamics of rigid and partially flexible macromolecules in solution by means of Brownian dynamics simulation is extended to trimer systems. We present expressions for rotational constraints in rigid trimer systems and completely simulate the translational, rotational and coupled translational-rotational motions of three interacting spherical Brownian particles on an ETA(10) supercomputer. Computer simulations indicate that the effect of pure rotational motions on the model's elements are appreciable. Finally, the torque constraint expressions are verified by comparison of the simulation results to the exact analytical results for rigid trimer systems. The three-body system investigated here has been previously proposed to model DNA gel electrophoresis in time-dependent electric fields.
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