PARALLEL IMPLEMENTATION OF A DIVIDE-AND-CONQUER SEMIEMPIRICAL ALGORITHM

Authors
VINCENT JJ DIXON SL MERZ KM
Citation
Jj. Vincent et al., PARALLEL IMPLEMENTATION OF A DIVIDE-AND-CONQUER SEMIEMPIRICAL ALGORITHM, Theoretical chemistry accounts, 99(4), 1998, pp. 220-223
Citations number
14
Categorie Soggetti
Chemistry Physical
Journal title
Theoretical chemistry accounts → ACNP
ISSN journal
1432881X
Volume
99
Issue
4
Year of publication
1998
Pages
220 - 223
Database
ISI
SICI code
1432-881X(1998)99:4<220:PIOADS>2.0.ZU;2-6
Abstract
We have implemented a parallel version of the semiempirical divide and conquer program DivCon previously developed in our laboratory. By uti lizing a parallel machine we are able to leverage the linear scaling o f the divide and conquer algorithm itself to perform semiempirical cal culations on large bio-molecules. The utility of the implementation is demonstrated with a partial geometry optimization of hen egg white ly sozyme in the gas phase.