PARALLEL MACROMOLECULAR SIMULATIONS AND THE REPLICATED DATA STRATEGY .1. THE COMPUTATION OF ATOMIC FORCES

Methods for simulating macromolecules by molecular dynamics on distrib uted memory parallel computers are described, The methods are based on the replicated data parallelisation strategy, which is both simple an d effective. In Part I the methods for handling the force calculations , including Coulombic interactions are discussed. The implementation o f the methods on an Intel iPSC/860 computer is described and the perfo rmance issues discussed with reference to a model macromolecule in sol ution.