Abstract
Kreis et al. (Eur. Phys. J. Special Topics, this issue, 2015, doi: 10.1140/epjst/e2015-02412-1) discuss the option of minimizing the complexity of the coarse-grained model in adaptive resolution molecular dynamics simulations (AdResS) by adopting a collisionless ideal gas model for this purpose. Here we discuss the technical detail of how an ideal gas model is implemented, the effective role in the simulation that is left to the coarse-grained model when it is drastically simplified as suggested, and relations between the force and potential interpolations adopted in different variants of AdResS.
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K. Kreis, A.C. Fogarty, K. Kremer, R. Potestio, Eur. Phys. J. Special Topics 224(12), 2289 (2015)
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Klein, R. Comments on “Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations” by K. Kreis, A.C. Fogarty, K. Kremer and R. Potestio. Eur. Phys. J. Spec. Top. 224, 2503–2504 (2015). https://doi.org/10.1140/epjst/e2015-02532-6
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DOI: https://doi.org/10.1140/epjst/e2015-02532-6