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Journal article
Relative Resolution: A Computationally Efficient Implementation in LAMMPS
Journal of chemical theory and computation, v 17(2), pp 1045-1059
09 Feb 2021
PMID: 33512166
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Recently, a novel type of multiscale simulation, called Relative Resolution (RelRes), was introduced. In a single system, molecules switch their resolution in terms of their relative separation, with near neighbors interacting via fine-grained potentials yet far neighbors interacting via coarse-grained potentials; notably, these two potentials are analytically parametrized by a multipole approximation. This multiscale approach is consequently able to correctly retrieve across state space the structural and thermal, as well as static and dynamic, behavior of various nonpolar mixtures. Our current work focuses on the practical implementation of RelRes in LAMMPS, specifically for the commonly used LennardJones potential. By examining various correlations and properties of several alkane liquids, including complex solutions of alternate cooligomers and block copolymers, we confirm the validity of this automated LAMMPS algorithm. Most importantly, we demonstrate that this RelRes implementation gains almost an order of magnitude in computational efficiency, as compared with conventional simulations. We thus recommend this novel LAMMPS algorithm for anyone studying systems governed by LennardJones interactions.
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Details
- Title
- Relative Resolution: A Computationally Efficient Implementation in LAMMPS
- Creators
- Mark Chaimovich - Russian School of Mathematics, North Bethesda, Maryland 20852, United States.Aviel Chaimovich - Drexel University
- Publication Details
- Journal of chemical theory and computation, v 17(2), pp 1045-1059
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 15
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000634678200037
- Scopus ID
- 2-s2.0-85100693310
- Other Identifier
- 991019168795304721
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InCites Highlights
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- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical