๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A constrained optimization algorithm for total energy minimization in electronic structure calculations

โœ Scribed by Chao Yang; Juan C. Meza; Lin-Wang Wang

Book ID
108164033
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
450 KB
Volume
217
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Algorithms for calculating excluded volu
Algorithms for calculating excluded volume and its derivatives as a function of molecular conformation and their use in energy minimization
โœ Craig E. Kundrot; Jay W. Ponder; Frederic M. Richards ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 713 KB

## Abstract A numerical method for calculating the volume of a macromolecule and its first and second derivatives as a function of atomic coordinates is presented. For __N__ atoms, the method requires about 0.3 __N__ ln(__N__) seconds of CPU time on a VAXโ€8800 to evaluate the volume and derivatives