Grand canonical Molecular Dynamics Simulations

Details Grand canonical Molecular Dynamics Simulations Grand canonical Molecular Dynamics Simulations

2011-12-14

arxiv.org/abs/1112.3151v1

Physics

Computational Physics

Scientific paper

For simulation studies of (macro-) molecular liquids it would be of significant interest to be able to adjust/increase the level of resolution within one region of space, while allowing for the free exchange of molecules between (open) regions of different resolution/representation. In the present work we generalize the adaptive resolution idea in terms of a generalized Grand Canonical approach. This provides a robust framework for truly open Molecular Dynamics systems. We apply the method to liquid water at ambient conditions.

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