AN EFFICIENT METHOD OF BOOKKEEPING NEXT NEIGHBORS IN MOLECULAR-DYNAMICS SIMULATIONS

An improvement for the central park of molecular dynamics routines is proposed. The "net cube approximation of the cut-off sphere" is an efficient algorithm to find the partners within the radius of interaction in MD calculations with large number of particles N. Computational time grows linearly with N. Since the storage requirement of about 7N is independent of the number of interacting particles, quite large cut-off radii can be used. We present interesting parts of a MD code for binary liquids with arbitrary potentials. © 1990.