https://doi.org/10.1140/epjst/e2015-02530-8
Regular Article
Comments on “Adaptive resolution simulation in equilibrium and beyond” by H. Wang and A. Agarwal
FB Mathematik & Informatik, Freie Universität Berlin, Arnimallee 6, 14195 Berlin, Germany
a e-mail: rupert.klein@math.fu-berlin.de
Received: 8 June 2015
Revised: 15 July 2015
Published online: 21 September 2015
Wang and Agarwal (Eur. Phys. J. Special Topics, this issue, 2015, doi: 10.1140/epjst/e2015-02411-2) discuss variants of Adaptive Resolution Molecular Dynamics Simulations (AdResS), and their applications. Here we comment on their report, addressing scaling properties of the method, artificial forcings implemented to ensure constant density across the full simulation despite changing thermodynamic properties of the simulated media, the possible relation between an AdResS system on the one hand and a phase transition phenomenon on the other, and peculiarities of the SPC/E water model.
© EDP Sciences, Springer-Verlag, 2015
