ArticleThe Journal of chemical physics2015
Efficient treatment of induced dipoles.
Article in The Journal of chemical physics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation.Journal of chemical theory and computation · 2025Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics.Journal of chemical theory and computation · 2024Article
- The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides.International journal of molecular sciences · 2022Article
- Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.The Journal of chemical physics · 2022Article
- Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian.The Journal of chemical physics · 2020Article
- Induced Polarization in Molecular Dynamics Simulations of the 5-HTJournal of the American Chemical Society · 2020Article
- Characterization of a TP53 Somatic Variant of Unknown Function From an Ovarian Cancer Patient Using Organoid Culture and Computational Modeling.Clinical obstetrics and gynecology · 2020Article
- Drude Polarizable Force Field Parametrization of Carboxylate andJournal of chemical theory and computation · 2019Article
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.Chemical reviews · 2019Review
- Tinker 8: Software Tools for Molecular Design.Journal of chemical theory and computation · 2018Article
- On the convergence of multi-scale free energy simulations.Molecular simulation · 2018Article
- Mapping the Drude polarizable force field onto a multipole and induced dipole model.The Journal of chemical physics · 2017Article
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.PLoS computational biology · 2017Article
- An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Journal of chemical theory and computation · 2017Article
- Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.Journal of chemical theory and computation · 2017Article
- Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.Journal of computer-aided molecular design · 2016Article
- An empirical extrapolation scheme for efficient treatment of induced dipoles.The Journal of chemical physics · 2016Article
- Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.The Journal of chemical physics · 2016Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Most existing treatments of induced dipoles in polarizable molecular mechanics force field calculations use either the self-consistent variational method, which is solved iteratively, or the "direct" approximation that is non-iterative as a result of neglecting coupling between induced dipoles. The variational method is usually implemented using assumptions that are only strictly valid under tight convergence of the induced dipoles, which can be computationally demanding to enforce. In this work, we discuss the nature of the errors that result from insufficient convergence and suggest a strategy that avoids such problems. Using perturbation theory to reintroduce the mutual coupling into the direct algorithm, we present a computationally efficient method that combines the precision of the direct approach with the accuracy of the variational approach. By analyzing the convergence of this perturbation series, we derive a simple extrapolation formula that delivers a very accurate approximation to the infinite order solution at the cost of only a few iterations. We refer to the new method as extrapolated perturbation theory. Finally, we draw connections to our previously published permanent multipole algorithm to develop an efficient implementation of the electric field and Thole terms and also derive some necessary, but not sufficient, criteria that force field parameters must obey.
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