A Central Partition of Molecular Conformational Space. V. The Hypergraph of 3D Partition Sequences
Computational Physics
2011-05-17 v2 Chemical Physics
Abstract
In a previous work a procedure was decribed for dividing the -dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the building of a combinatorial structure from data sampled in molecular dynamics trajectories: the graph of cells or G, encoding the set of cells in conformational space that are visited by the system in its thermal wandering. The information in G however, is encoded in a great number of fragments that must be aggregated. We describe here the algorithmic procedures 1) for aggregating the information from G into an hypergraph allowing to enumerate the relevant cells from conformational space, and 2) for puttting the data in a very compact format.
Keywords
Cite
@article{arxiv.0812.2844,
title = {A Central Partition of Molecular Conformational Space. V. The Hypergraph of 3D Partition Sequences},
author = {Jacques Gabarro-Arpa},
journal= {arXiv preprint arXiv:0812.2844},
year = {2011}
}