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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
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: |
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| Date of first compliant deposit: | 2 October 2017 | ||||||
| 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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