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Abstract: Simulation schemes that allow to change molecular representation in asubvolume of the simulation box while preserving the equilibrium with thesurrounding introduce conceptual problems of thermodynamic consistency. In thiswork we present a general scheme based on thermodynamic arguments which ensuresthermodynamic equilibrium among the molecules of different representation. Therobustness of the algorithm is tested for two examples, namely an adaptiveresolution simulation, atomistic-coarse-grained, for a liquid of tetrahedralmolecules and an adaptive resolution simulation of a binary mixture oftetrahedral molecules and spherical solutes.



Author: Simon Poblete, Matej Praprotnik, Kurt Kremer, Luigi Delle Site

Source: https://arxiv.org/







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