1988
DOI: 10.1002/jcc.540090611
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A stable, rapidly converging conjugate gradient method for energy minimization

Abstract: 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… Show more

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Cited by 66 publications
(37 citation statements)
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“…Shifted limited‐memory variable metric method of Vlček and Lukšan3 in the recommended variant 2 with the ratio of shift parameters as correction parameter c Shanno derived methodd proposed in Watowitch et al23. …”
Section: Resultsmentioning
confidence: 99%
“…Shifted limited‐memory variable metric method of Vlček and Lukšan3 in the recommended variant 2 with the ratio of shift parameters as correction parameter c Shanno derived methodd proposed in Watowitch et al23. …”
Section: Resultsmentioning
confidence: 99%
“…23 Conjugate Gradient algorithm was used for optimization with a total of 200 steps. 24 During minimization, the structure was updated every 1 step and minimization was terminated when the energy difference is less than 0.1. Energy minimized structures were saved in *.pdbqt format.…”
Section: Ligand Preparationmentioning
confidence: 99%
“…After completion, the best map was selected out of these preliminary results, based on minimal sum-of-adjacent-recombination-frequencies and maximal sum-of-adjacent-LOD-scores (Buntjer 2002;Buntjer et al 2002;Mank and Van Haaren 2003). Finally, the genetic distances in this map were optimized using methods described by Watowich et al (1988).…”
Section: Map Constructionmentioning
confidence: 99%