PARALLEL MOLECULAR DYNAMICS SIMULATIONS OF ORGANIC MATERIALS
Steven J. Plimpton, Bruce Hendrickson · International Journal of Modern Physics C · 1994
A new parallel algorithm suitable for molecular dynamics simulations of organic systems is presented. It reduces the communication cost and memory requirements of other commonly-used parallel algorithms by a factor of [Formula: see text] where P is the number of processors. The algorithm has been implemented in a CHARMM-like molecular dynamics model and its performance on 1024-processor nCUBE 2 and Intel Paragon machines is discussed.