Efficient Treatment of Fixed and Induced Dipolar Interactions

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.

This is a preview of subscription content, access via your institution.

References

  1. 1.

    N. Reuter, A. Dejaegere, B. Maigret, and M. Karplus, J. Phys. Chem. A 104, 1720 (2000).

    CAS  Article  Google Scholar 

  2. 2.

    S. Price, in Reviews in Computational Chemistry 14, K. Lipkowitz and D.B. Boys editors, 225 (2000).

  3. 3.

    A.J. Stone, The Theory of Intermolecular Forces (Clarendon Press-Oxford, New York, 1996).

    Google Scholar 

  4. 4.

    A. Toukmaji, C. Sagui, J. Board, and T.A. Darden, J. Chem. Phys., in press December 2000.

    Google Scholar 

  5. 5.

    W. Smith, CCP5 Information Quarterly 4, 13 (1982).

    Google Scholar 

  6. 6.

    U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee, and L.G. Pedersen, J. Chem. Phys. 103, 8577 (1995).

    CAS  Article  Google Scholar 

  7. 7.

    M.-L. Saboungi, A. Rahman, J.W. Halley, and M. Blander, J. Chem. Phys. 88, 5818 (1988)

    CAS  Article  Google Scholar 

  8. 7a.

    M. Sprik and M. Klein, J. Chem. Phys. 89, 7556 (1988).

    CAS  Article  Google Scholar 

  9. 8.

    L. Dang, J. Chem. Phys. 97, 2659 (1993).

    Article  Google Scholar 

  10. 9.

    R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).

    CAS  Article  Google Scholar 

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to Celeste Sagui.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

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

Download citation