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Abstract
Transputer-based parallel (“Transparallel”) computers are capable of dealing locally with the majority of computationally intensive tasks associated with small and macromolecular design which would otherwise require access to a remote supercomputer. In addition computations traditionally executed on a laboratory minicomputer can be made to run one to two orders of magnitude faster. However parallel computing is still in its infancy and the software tools required for effective parallel programming have an extended development period ahead of them.
This paper begins with a brief introduction to parallel computers, the transputer and occam; describes the continuing development of a transparaliel supercomputer; the molecular modelling software which has been, and will be, developed to run on it; and some preliminary results from a force field development study.
In particular; a parallel molecular mechanics (MM) program has been implemented on a network of transputers. The configuration of transputer networks for scientific computation, the programming of concurrent parallel processes, and the overall performance of the hardware/software ensemble are discussed; and a program for the automatic optimization of MM force constants has been implemented on a single transputer and is in the process of being “parallelized”. The algorithms used and some preliminary results are described.