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An efficient method for the coordinate transformation problem of massively three-dimensional networks

An efficient method for the coordinate transformation problem of massively three-dimensional networks

Authors :
Károly Németh
János G. Ángyán
Gérald Monard
Olivier Coulaud
Source :
The Journal of Chemical Physics. 114:9747-9753
Publication Year :
2001
Publisher :
AIP Publishing, 2001.

Abstract

A new and efficient algorithm is presented for the coordinate transformation problem of massively three-dimensional networks formed, e.g., by the atoms of crystal fragments or molecular clusters. The new algorithm is based on a divide-and-conquer technique to perform iterative coordinate transformation, applicable even for three-dimensional networks, with linear scaling memory and near linear scaling CPU time requirements. The new algorithm proved to be very fast in the coordinate transformation problems and geometry optimization of diamond fragments, water clusters, globular proteins, and proteins in solvent.

Details

ISSN :
10897690 and 00219606
Volume :
114
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........1a519496255d8d7bfc91a87ba0fe775c
Full Text :
https://doi.org/10.1063/1.1370534