| The quasi-independent curvilinear coordinate approximation for geometry optimization. | |
| | |
MedLine Citation:
|
PMID: 15291597 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
|
This paper presents an efficient alternative to well established algorithms for molecular geometry optimization. This approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate system, allowing separation of the 3N-dimensional optimization problem into an O(N) set of quasi-independent one-dimensional problems. Each uncoupled optimization is developed by a weighted least squares fit of energy gradients in the internal coordinate system followed by extrapolation. In construction of the weights, only an implicit dependence on topologically connected internal coordinates is present. This new approach is competitive with the best internal coordinate geometry optimization algorithms in the literature and works well for large biological problems with complicated hydrogen bond networks and ligand binding motifs. |
| | |
Authors:
|
Károly Németh; Matt Challacombe |
Related Documents
:
|
8823217 - Powerful politics at the xi international conference on aids. 17375437 - Vulnerable populations in nepal face hostile environment. 21083117 - Biopharmaceutical emerging best practices association 2009. 12772667 - 1999 national conference on women and hiv/aids. 17851207 - Framing climate change and spatial planning: how risk communication can be improved. 451587 - Automatic classification of electroencephalograms: kullback-leibler nearest neighbor ru... |
Publication Detail:
|
Type: Journal Article |
Journal Detail:
|
Title: The Journal of chemical physics Volume: 121 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2004 Aug |
Date Detail:
|
Created Date: 2004-08-04 Completed Date: 2007-04-10 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
|
Languages: eng Pagination: 2877-85 Citation Subset: - |
Copyright Information:
|
(c) 2004 American Institute of Physics. |
Affiliation:
|
Theoretical Division, Los Alamos National Laboratory, New Mexico 87545, USA. KNemeth@LANL.Gov |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and d...
Next Document: Revisiting infinite lattice sums with the periodic fast multipole method.