Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives
Luigi Delle Site, Animesh Agarwal, Christoph Junghans, Han, Wang
TL;DR
This paper discusses the AdResS adaptive resolution multiscale method, detailing its principles, technical improvements, current limitations, and future perspectives in the context of grand canonical molecular dynamics.
Contribution
It provides a comprehensive overview of AdResS, highlighting its evolution, technical enhancements, and open challenges in multiscale molecular simulations.
Findings
Enhanced technical efficiency of AdResS
Identification of current limitations and open problems
Framework for future developments in adaptive resolution methods
Abstract
We describe the adaptive resolution multiscale method AdResS. The conceptual evolution as well as the improvements of its technical efficiency are described step by step, with an explicit reference to current limitations and open problems.
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Taxonomy
TopicsSpectroscopy and Quantum Chemical Studies · Protein Structure and Dynamics · Advanced Chemical Physics Studies