D-CICADA: A software for conformational PES elucidation on network of workstations

✍ Scribed by Luděk Matyska; Jaroslav Koča

• Publisher: John Wiley and Sons
• Year: 1994
• Tongue: English
• Weight: 841 KB
• Volume: 15
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540150904

✦ Synopsis

Abstract

The methodology of conformational potential energy (hyper)surface (PES) elucidation is the subject of this article. The decomposition of the recently developed software CICADA and its implementation in the distributed environment using PVM (parallel virtual machine) is presented. CICADA has been chosen for the parallelization because of its ability to elucidate systematically the low‐energy areas of PES in polynomial time. This makes the method applicable on larger systems which are beyond the scope of the grid search. To show the level of parallelization, conformational PES of two molecules, cyclohexane and terminally blocked alanine, have been studied by the distributed version, D‐CICADA, and results have been compared to those of the sequential version. D‐CICADA was tested on several virtual machines composed of DEC and Sun workstations. The timing shows good efficiency for both the decomposition of the original algorithm and the PVM environment. © 1994 by John Wiley & Sons, Inc.