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.
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Sagui, C., Darden, T. Efficient Treatment of Fixed and Induced Dipolar Interactions. MRS Online Proceedings Library 653, 7221 (2000). https://doi.org/10.1557/PROC-653-Z7.22
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DOI: https://doi.org/10.1557/PROC-653-Z7.22