{"paper":{"title":"Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.soft","authors_text":"(2) Institute of Mathematics, (3) Institute for Parallel, (4) Department of Chemical, Antonia Statt (4), Biological Engineering, Distributed Systems, Germany, Johannes Gutenberg University Mainz, Leonid Yelash (2), Maria Luk\\'a\\v{c}ov\\'a-Medvid'ov\\'a (2), Martin Hanke (2), Nehzat Emamy (3), Peter Virnau (1) ((1) Institute of Physics, Princeton Unniversity, Stefanie Stalter (1), University of Stuttgart, USA)","submitted_at":"2017-06-19T13:25:17Z","abstract_excerpt":"Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1706.05923","kind":"arxiv","version":2},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}