LANGEVIN DYNAMICS SIMULATIONS OF MACROMOLECULES ON PARALLEL COMPUTERS

A parallel algorithm is developed that allows efficient Langevin-dynam ics simulations of macromolecular coils, which is the usual structure of synthetic polymers in solution and in bulk. Contrary to usual so-ca lled spatial decomposition algorithms, we map the one-dimensional topo logy of the chain molecule on the parallel computer. The speedup of th e algorithm is measured on different multi-processor systems. The reli ability of the parallel calculations is shown by comparison with seque ntial simulations.