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Letter

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

Supporting Info

Andreas Heyden*^† and Donald G. Truhlar*

Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431

J. Chem. Theory Comput., 2008, 4 (2), pp 217–221

DOI: 10.1021/ct700269m

Publication Date (Web): January 29, 2008

Corresponding author e-mail: heyden@engr.sc.edu (A.H), truhlar@ umn.edu (D.G.T).

†

Current address: Department of Chemical Engineering, University of South Carolina, Columbia, SC 29208.

Abstract

We derive a Hamiltonian and present a simulation protocol for mixed-resolution systems that allows for a change in resolution of selected groups of atoms during a molecular dynamics simulation. The Hamiltonian uses a low-resolution force field for the part of the system distant from an active site (for efficiency) and an atomistic force field for the active site and its direct environment (for accuracy). A microcanonical simulation protocol conserves energy and angular and linear momentum. The method is also applicable to simulations in other ensembles.

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History

Published In Issue February 12, 2008
Received October 13, 2007

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Letter

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

Abstract

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SciFinder Links

History

Recommend & Share

Related Content

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A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water

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