Parallel macromolecular simulations and the replicated data strategy I. The computation of atomic forces

Abstract Methods for simulating macromolecules by molecular dynamics on distributed memory parallel computers are described. The methods are based on the replicated data parallelisation strategy, which is both simple and effective. In Part I the methods for handling the force calculations, including Coulombic interactions are discussed. The implementation of the methods on an Intel iPSC/860 computer is described and the performance issues discussed with reference to a model macromolecule in solution.