Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
arXiv:1710.00941 · doi: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.
References in corpus (12)
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
- The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
- Application of Ewald summations to long-range dispersion forces
- Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions
- Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity
- Ice Nucleation on Carbon Surface Supports the Classical Theory for Heterogeneous Nucleation
- Ice Formation on Kaolinite: Insights from Molecular Dynamics Simulations
- Homogeneous Bubble Nucleation driven by local hot spots: a Molecular Dynamics Study
- Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
- Critical Drying of Liquids
- Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model