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Size-dependent melting behavior of iron nanoparticles by replica exchange molecular dynamics

✍ Scribed by Shu, Qiang; Yang, Yang; Zhai, Ying-teng; Sun, D. Y.; Xiang, H. J.; Gong, X. G.


Book ID
121256889
Publisher
The Royal Society of Chemistry
Year
2012
Tongue
English
Weight
238 KB
Volume
4
Category
Article
ISSN
2040-3364

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## Abstract The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligand‐sized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique with that of