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Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions
Abstract
We have implemented classical Ewald and particle-mesh Ewald (PME) based treatments of fixed and induced point dipoles into the sander molecular dynamics (MD) module of AMBER 6. During MD the induced dipoles can be propagated along with the atomic positions either by iteration to self-consistency at each time step, or by a Car–Parrinello (CP) technique using an extended Lagrangian formalism. In this paper we present the derivation of the new algorithms and compare the various options with respect to accuracy, efficiency, and effect on calculated properties of a polarizable water model. 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 large macromolecular systems.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
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Ponder, J. W., & Case, D. A. (2003) · Advances in Protein Chemistry · doi:10.1016/s0065-3233(03)66002-x · Cited by 1,903
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Metadata
- Authors
- Toukmaji, A., Sagui, C., Board, J., & Darden, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-12-22
- Volume
- 113
- Issue
- 24
- Pages
- 10913-10927
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2010627862
- Cited by
- 491
- References
- 1
- FWCI
- 4.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- Toukmaji, A., Sagui, C., Board, J., & Darden, T. (2000). Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions. The Journal of Chemical Physics. https://doi.org/10.1063/1.1324708
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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