Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Local electrostatics algorithm for classical molecular dynamics simulations.

Jörg Rottler1

  • 1Department of Physics and Astronomy, The University of British Columbia, 6224 Agricultural Road, Vancouver, BC V6T 1Z1, Canada. jrottler@physics.ubc.ca

The Journal of Chemical Physics
|October 9, 2007
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Connected network model for the mechanical loss of amorphous materials.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Models for polymer dynamics from dimensionality reduction techniques.

The Journal of chemical physics·2025
Same author

Analysis of Local Structure of Mechanical and Thermal Rearrangements in Glasses with the Atomic Cluster Expansion.

The journal of physical chemistry. B·2024
Same author

Thermally activated intermittent flow in amorphous solids.

Soft matter·2024
Same author

Thawed matrix method for computing local mechanical properties of amorphous solids.

The Journal of chemical physics·2023
Same author

Understanding the Role of Entropy in High Entropy Oxides.

Journal of the American Chemical Society·2023
Same journal

Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA.

The Journal of chemical physics·2026
Same journal

Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles.

The Journal of chemical physics·2026
Same journal

Polaron-mediated exciton dynamics of P(NDI2OD-T2) unveiled by transient absorption spectroscopy under electrochemical conditions.

The Journal of chemical physics·2026
Same journal

Green-Kubo relation in a mesoscale odd fluid model.

The Journal of chemical physics·2026
Same journal

Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography.

The Journal of chemical physics·2026
Same journal

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies.

The Journal of chemical physics·2026
See all related articles

This study presents a new local, linear scaling algorithm for molecular dynamics simulations. This efficient method accurately calculates electrostatic interactions, offering an alternative for large-scale simulations.

Area of Science:

  • Computational physics
  • Molecular dynamics simulations
  • Electrostatics

Background:

  • Accurate calculation of electrostatic interactions is crucial for molecular dynamics (MD) simulations.
  • Existing methods like Ewald summation can be computationally expensive for large systems.
  • A novel local, linear scaling algorithm was recently proposed.

Purpose of the Study:

  • To present a numerical implementation of the proposed local, linear scaling algorithm.
  • To validate the accuracy and performance of this new electrostatic calculation method.
  • To explore its applicability to challenging simulation scenarios.

Main Methods:

  • Implementation of a local, linear scaling algorithm for electrostatic interactions.
  • Utilizing a propagating electric field that adheres to Gauss's law.

Related Experiment Videos

  • Calibration of accuracy against standard Ewald summation methods.
  • Parallelization of the algorithm for high-performance computing.

    • Main Results:

    • The implemented algorithm accurately computes electrostatic forces.
    • Parallelized implementation shows excellent scaling on compute clusters.
    • The method provides a viable alternative to existing algorithms for large-scale MD.

    Conclusions:

    • The presented algorithm offers an efficient and accurate approach for electrostatic calculations in MD.
    • It enables the study of systems with nonperiodic boundary conditions and heterogeneous dielectrics.
    • This method expands possibilities for molecular simulations in complex physical environments.