Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme.
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DOI: 10.1021/acs.jctc.7b00508
Abstract: The recently proposed Hamiltonian adaptive resolution scheme (H-AdResS) allows the performance of molecular simulations in an open boundary framework. It allows changing, on the fly, the resolution of specific subsets of molecules (usually the solvent),… read more here.
Keywords: open boundary; resolution; hamiltonian adaptive; resolution scheme ... See more keywords