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Efficient Treatment of Fixed and Induced Dipolar Interactions

Published online by Cambridge University Press:  21 March 2011

Celeste Sagui and
Thoma Darden
Celeste Sagui
Affiliation:
Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709Department of Physics, North Carolina State University, Raleigh NC 27695
Thoma Darden
Affiliation:
Laboratory of Structural Biology, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709
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Abstract

Fixed and induced point dipoles have been implemented in the Ewald and Particle-Mesh Ewald (PME) formalisms. During molecular dynamics (MD) the induced dipoles can be propagated along with the atomic positions either by interation to self-consistency at each time step, or by a Car-Parrinello (CP) technique using an extended Lagrangian formalism. The use of PME for electrostatics of fixed charges and induced dipoles together with a CP treatment of dipole propagation in MD simulations leads to a cost overhead of only 33% above that of MD simulations using standard PME with fixed charges, allowing the study of polarizability in largemacromolecular systems.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000, Z7.22.1
Copyright
Copyright © Materials Research Society 2001

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