ISSN:
0192-8651
Keywords:
molecular-dynamics minimization
;
conformational search
;
water cluster
;
Lennard-Jones clusters
;
Coulombic clusters
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A new conformational search method, molecular dynamics-minimization (MDM), is proposed, which combines a molecular dynamics sampling strategy with energy minimizations in the search for low-energy molecular structures. This new method is applied to the search for low energy configurations of clusters of coulombic charges on a unit sphere, Lennard-Jones clusters, and water clusters. The MDM method is shown to be efficient in finding the lowest energy configurations of these clusters. A closer comparison of MDM with alternative conformational search methods on Lennard-Jones clusters shows that, although MDM is not as efficient as the Monte Carlo-minimization method in locating the global energy minima, it is more efficient than the diffusion equation method and the method of minimization from randomly generated structures. Given the versatility of the molecular dynamics sampling strategy in comparison to Monte Carlo in treating molecular complexes or molecules in explicit solution, one anticipates that the MDM method could be profitably applied to conformational search problems where the number of degrees of freedom is much greater. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 60-70, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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