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The European Physical Journal Special Topics

, Volume 224, Issue 12, pp 2289–2304 | Cite as

Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations

  • K. KreisEmail author
  • A. C. Fogarty
  • K. Kremer
  • R. Potestio
Regular Article A. Representation of Molecular Systems Across Scales
Part of the following topical collections:
  1. Discussion and Debate: Recurrent Problems in Scale Bridging Techniques in Molecular Simulation – What are the Current Options?

Abstract

In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to the other, particles change their resolution on the fly. One of the main advantages of such approaches is the computational efficiency gained in the coarse-grained region. In this respect the best coarse-grained system to employ in the low resolution region would be the ideal gas, making intermolecular force calculations in the coarse-grained subdomain redundant. In this case, however, a smooth coupling is challenging due to the high energetic imbalance between typical liquids and a system of non-interacting particles. In the present work, we investigate this approach, using as a test case the most biologically relevant fluid, water. We demonstrate that a successful coupling of water to the ideal gas can be achieved with current adaptive resolution methods, and discuss the issues that remain to be addressed.

Keywords

European Physical Journal Special Topic Atomistic Simulation Atomistic Region Drift Force Soft Matter System 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences and Springer 2015

Authors and Affiliations

  • K. Kreis
    • 1
    • 2
    Email author
  • A. C. Fogarty
    • 1
  • K. Kremer
    • 1
  • R. Potestio
    • 1
  1. 1.Max-Planck-Institute for Polymer ResearchMainzGermany
  2. 2.Graduate School Materials Science in MainzMainzGermany

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