Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
By Guillaume Lamoureux, Benoît Roux. 2003
612 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/378271a347aff9896f19f1837a55925180e15095
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
- Siewert-Jan Marrink
- Vijay S. Pande
- Lars V. Schäfer
- John D. Chodera
- Durba Sengupta
- Semen O. Yesylevskyy
- Thomas E. Markland
- Sam Schoenholz
In Condensed Matter Physics
In Materials Chemistry
- John D. Chodera
- G. de Fabritiis
- Vijay S. Pande
- Kyle A. Beauchamp
- Lars V. Schäfer
- Siewert-Jan Marrink
- Durba Sengupta
- Semen O. Yesylevskyy
Citations in the corpus
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics (2016, background): “In fact, many of the core features of OpenMM are actually implemented as plugins, including its implementations of the AMOEBA force field [27], ring polymer molecular dynamics (RPMD) [28], and polarizable Drude particles [29].”
- Polarizable Water Model for the Coarse-Grained MARTINI Force Field (2010, methodology): “Several approaches to develop polarizable AA force fields, such as the inducible point dipole model [14], the model with Drude oscillators [15,16], the fluctuating charge model [17] and the multipole expansion model [18] exist.”
- OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials (2023, positive): “Other new integrators have also been added, including a Nosé-Hoover integrator 39 , a dual-temperature version of the Nosé-Hoover integrator for simulating Drude particles 40 , and a multiple time step Langevin integrator.”