Fast computation algorithm for finding stable molecular
structures using network-connected computers

Yoshishige Okuno*, Shinro Mashiko
National Institute of Infomation and Communications Technology, 588-2 Iwaoka Iwaoka-cho, Nishi-ku,Kobe 651-2401,Japan

Received 4 July 2004; in final form 14 September 2004
Available online 25 November 2004



Abstract

We propose a fast computation algorithm for finding stable molecular structures through the use of many network-connected computers. New trial structures are repeatedly generated with this algorithm by gathering and using the potential energy and gra-dicnt information calculated simultaneously for multiple-traial molecular structures on various computres conneccted through a nct-work,. This method achieves efficient parallel computation in distributed and dispersed computer environments and enables molecular structures to be rapidly optimized.
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