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Communication : truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces

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Fitzner, Martin, Joly, Laurent, Ma, Ming, Sosso, Gabriele C., Zen, Andrea and Michaelides, Angelos (2017) Communication : truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces. The Journal of Chemical Physics, 147 (12). 121102. doi:10.1063/1.4997698

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Official URL: http://dx.doi.org/10.1063/1.4997698

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Abstract

Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational efficiency based on the assumption that errors are negligible for reasonable cutoffs or compensated for by adjusting other interaction parameters. Arising from a metadynamics study of the wetting transition of water on a solid substrate, we find that the influence of the cutoff is unexpectedly strong and can change the character of the wetting transition from continuous to first order by creating artificial metastable wetting states. Common cutoff corrections such as the use of a force switching function, a shifted potential, or a shifted force do not avoid this. Such a qualitative difference urges caution and suggests that using truncated non-bonded potentials can induce unphysical behavior that cannot be fully accounted for by adjusting other interaction parameters. Published by AIP Publishing. https://doi.org/10.1063/1.4997698

Item Type: Journal Article
Subjects: Q Science > QP Physiology
Divisions: Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH): Molecular dynamics -- Simulation methods
Journal or Publication Title: The Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: September 2017
Dates:
DateEvent
September 2017Available
29 September 2017Accepted
Volume: 147
Number: 12
Article Number: 121102
DOI: 10.1063/1.4997698
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Seventh Framework Programme (European Commission) (FP7), European Research Council (ERC), Royal Society (Great Britain). Wolfson Research Merit Award (RSWRMA), Engineering and Physical Sciences Research Council (EPSRC), France. Ministère de la défense, France. Agence nationale de la recherche (ANR), 1000 talents program (China)
Grant number: Grant Agreement number 616121 (ERC), EP/L000202 (EPSRC), Project DGA ERE number 2013.60.001 (France. Ministère de la défense), ANR-10-LABX- 202 9 0064, ANR-11-IDEX- 203 0007 (ANR)

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