Fast computation algorithm for finding stable molecular Yoshishige Okuno*, Shinro Mashiko |
| 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. ©2004 Elsevier B.V.All rights reserved. |