Langevin dynamics simulations of macromolecules on parallel computers

Abstract

A parallel algorithm is developed that allows efficient Langevin-dynamics simulations of macromolecular coils, which is the usual structure of synthetic polymers in solution and in bulk. Contrary to usual so-called spatial decomposition algorithms, we map the one-dimensional topology of the chain molecule on the parallel computer. The speedup of the algorithm is measured on different multi-processor systems. The reliability of the parallel calculations is shown by comparison with sequential simulations.