The European Physical Journal Special Topics

, Volume 225, Issue 8–9, pp 1505–1526

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations

  • M. Heidari
  • R. Cortes-Huerto
  • D. Donadio
  • R. Potestio
Regular Article Hybrid and Adaptive Coarse Graining Methods
Part of the following topical collections:
  1. Modern Simulation Approaches in Soft Matter Science: From Fundamental Understanding to Industrial Applications

Abstract

In adaptive resolution simulations the same system is concurrently modeled with different resolution in different subdomains of the simulation box, thereby enabling an accurate description in a small but relevant region, while the rest is treated with a computationally parsimonious model. In this framework, electrostatic interaction, whose accurate treatment is a crucial aspect in the realistic modeling of soft matter and biological systems, represents a particularly acute problem due to the intrinsic long-range nature of Coulomb potential. In the present work we propose and validate the usage of a short-range modification of Coulomb potential, the Damped shifted force (DSF) model, in the context of the Hamiltonian adaptive resolution simulation (H-AdResS) scheme. This approach, which is here validated on bulk water, ensures a reliable reproduction of the structural and dynamical properties of the liquid, and enables a seamless embedding in the H-AdResS framework. The resulting dual-resolution setup is implemented in the LAMMPS simulation package, and its customized version employed in the present work is made publicly available.

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Copyright information

© EDP Sciences and Springer 2016

Authors and Affiliations

  • M. Heidari
    • 1
  • R. Cortes-Huerto
    • 1
  • D. Donadio
    • 2
    • 1
  • R. Potestio
    • 1
  1. 1.Max Planck Institute for Polymer ResearchMainzGermany
  2. 2.Department of ChemistryUniversity of California DavisOne Shields Ave. DavisUSA

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