Accession Number : ADA117070

Title :   Molecular Mechanics with an Array Processor.

Descriptive Note : Technical rept.,


Personal Author(s) : Berens,Peter H ; Wilson,Kent R

PDF Url : ADA117070

Report Date : Jun 1982

Pagination or Media Count : 32

Abstract : In recent years molecular mechanics, the computer simulation of molecular systems using molecular dynamics, Monte Carlo, and energy minimization, has emerged as a powerful tool for investigating and understanding chemical properties and processes. In this paper we discuss a particular solution to the computational needs of molecular mechanics, the use of specialized hardware, a high speed array processor, in our case a Floating Point Systems, Inc. AP-120B. In other papers, we have also discussed an alternative solution, the division of the problem among an array of different processors operating in parallel. Yet a third solution is to use a vector processing machine such as a Cray-1. We will focus here primarily on molecular dynamics within the array processor program package for molecular mechanics we have developed, called Newton. In section II we examine the architecture of the AP-120B. In section III we lay out the specifics of the structure of the program package we have developed for molecular dynamics. Finally, in section IV we present the results, analyze potential array processor improvements, and point out the advantages and importance of the environment in terms of language and operating system.

Descriptors :   *Raman spectra, *Molecular spectroscopy, *Processing equipment, *Arrays, *Computerized simulation, Computers, Infrared spectra, Electronics, Models, Lattice dynamics, Molecular structure, Assembly languages, Algorithms, Rare gases, Biomolecules

Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Nuclear Physics & Elementary Particle Physics

Distribution Statement : APPROVED FOR PUBLIC RELEASE