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Spatially constrained minimization of macromolecules

โœ Scribed by Robert E. Bruccoleri; Martin Karplus

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
779 KB
Volume
7
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

A structural minimization procedure which converges rapidly and restricts the atomic shifts is outlined. It is implemented by adding a harmonic penalty term for the displacements of atomic positions and resetting the reference coordinates with respect to which the constraints are computed during the minimization. The resetting serves to reduce the constraint energy of the minimized structure to negligible levels.

๐Ÿ“œ SIMILAR VOLUMES

A method for constrained energy minimiza
A method for constrained energy minimization of macromolecules
โœ W. F. Van Gunsteren; M. Karplus ๐Ÿ“‚ Article ๐Ÿ“… 1980 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 823 KB

## Abstract Two algorithms for the local energy minimization of the structure of macromolecules in the presence of constraints are proposed. They are a combination of the method of steepest descents and the method of conjugate gradients with the procedure SHAKE, by which distance constraints can be