✦ LIBER ✦

A stable, rapidly converging conjugate gradient method for energy minimization

✍ Scribed by Stanley J. Watowich; Eric S. Meyer; Ray Hagstrom; Robert Josephs

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 908 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090611

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✦ Synopsis

We apply Shanno's conjugate gradient algorithm to the problem of minimizing the potential energy function associated with molecular mechanical calculations. Shanno's algorithm is stable with respect to roundoff errors and inexact line searches and converges rapidly to a minimum. Equally important, this algorithm can improve the rate of convergence to a minimum by a factor of 5 relative to Fletcher-Reeves or Polak-RibiBre minimizers when used within the molecular mechanics package AMBER. Comparable improvements are found for a limited number of simulations when the Polak-RibiBre direction vector is incorporated into the Shanno algorithm.

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