Algorithm for rigid-body Brownian dynamics

Dan Gordon, Matthew Hoyles, Shin-Ho Chung
2009 Physical Review E  
We present an algorithm for performing rigid-body Brownian dynamics that can take into account the hydrodynamic properties ͑translational and rotational friction tensors and the coupling between them͒ of each rigid body. In the zero temperature limit, the error term scales as ⌬ 4 for time step ⌬, while at nonzero temperatures the error scaling is ⌬ 5/2 . We test the algorithm by applying it to a molecule of four-aminopyridine in water. We intend to use the algorithm to model the interaction
more » ... een biological ion channels and other channel blocker molecules, but it may also have applicability to modeling other small particles such as colloids or nanoparticles.
doi:10.1103/physreve.80.066703 pmid:20365298 fatcat:y44cx6dh5fclffvoszszd5xj6u