Adaptive molecular resolution via a continuous change of the phase space dimensionality

Abstract

For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being developed for many applications. However in almost all cases, the regions of different resolution are fixed and not in a true equilibrium with each other. We here give the theoretical framework for an efficient and flexible coupling of the different regimes. The approach leads to an analog of a geometry induced phase transition and a counterpart of the equipartition theorem for fractional degrees of freedom. This provides a rather general formal basis for advanced computer simulation methods applying different levels of resolution.

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• Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
• Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling
• Path Integral Molecular Dynamics within the Grand Canonical-like Adaptive Resolution Technique: Simulation of Liquid Water
• ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
• Adaptive Molecular Resolution Approach in Hamiltonian Form: An Asymptotic Analysis
• Adaptive Resolution Simulation as a Grand Canonical Molecular Dynamics Scheme: Principles, Applications and Perspectives