Journal
CHEMICAL PHYSICS LETTERS
Volume 406, Issue 1-3, Pages 49-53Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2005.02.073
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We report that a severe artifact appeared in molecular dynamics simulation of bulk water using the long cut-off length 18 angstrom. Our result shows that increasing the cut-off length does not always improve the simulation result. Moreover, the use of the long cut-off length can lead to a spurious result. It is suggested that the simulation of solvated biomolecules using such a long cut-off length, which has been often performed, may contain an unexpected artifact. (c) 2005 Elsevier B.V. All rights reserved.
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