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Multiscale Molecular Dynamics and the Reverse Mapping Problem

Multiscale Molecular Dynamics and the Reverse Mapping Problem

Trends in Computational Nanomechanics, 2009
Bernd Ensing
Abstract
Multiscale techniques are becoming increasingly important for molecular simulation as a result of interest in increasingly complex problems involving events occurring over multiple time and length scales. Here, inspired by the success of the multiscale quantum mechanics/molecular mechanics (QM/MM) methods, we introduce a hybrid, adaptive resolution, multiscale molecular dynamics method that combines accurate, atomistic, modeling of key regions of the

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