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 Concept Videos

Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

20.4K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
20.4K
Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

7.3K
Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
7.3K
Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

941
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
941
Induced Electric Dipoles01:28

Induced Electric Dipoles

5.1K
A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
5.1K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

77.7K
Dipole Moment of a Molecule
77.7K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

37.3K
Bond Polarity
37.3K

You might also read

Related Articles

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

Sort by
Same author

Should Aggressive Blood Pressure Management of Spontaneous Intracerebral Hemorrhage Be Guided with Invasive Blood Pressure Monitoring?

Neurocritical care·2026
Same author

Temperature control in acute brain injury.

Intensive care medicine·2026
Same author

Near-total resection in sporadic vestibular schwannoma: is there a volumetric threshold for a win-win scenario?

Journal of neurosurgery·2025
Same author

Explicitly accounting for background charges in a fast multipole method to simulate periodically replicated non neutral microscopic systems.

The Journal of chemical physics·2025
Same author

Clinical practice guidelines for the care of patients with a chronic subdural haematoma: multidisciplinary recommendations from presentation to recovery.

British journal of neurosurgery·2024
Same author

Outcomes and Mechanisms Associated With Selective Thalamic Neuronal Loss in Chronic Traumatic Brain Injury.

JAMA network open·2024

Related Experiment Video

Updated: Apr 18, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.5K

The fast multipole method and point dipole moment polarizable force fields.

Jonathan P Coles1, Michel Masella2

  • 1Exascale Research Computing Lab, Campus Teratec, 2 Rue de la Piquetterie, 91680 Bruyeres-le-Chatel, France.

The Journal of Chemical Physics
|January 17, 2015
PubMed
Summary

We developed a fast multipole method for calculating electrostatic forces in molecular dynamics. This approach achieves O(N) scaling and ensures energy conservation for accurate simulations of large systems like protein complexes.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

802

Related Experiment Videos

Last Updated: Apr 18, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.5K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

802

Area of Science:

  • Computational chemistry
  • Molecular dynamics simulations
  • Biophysics

Background:

  • Accurate calculation of electrostatic forces is crucial for molecular dynamics.
  • Polarizable force fields, based on induced point dipoles, offer improved accuracy.
  • Efficient algorithms are needed to handle large biomolecular systems.

Purpose of the Study:

  • To implement and validate the fast multipole method (FMM) for polarizable force fields.
  • To demonstrate the computational efficiency (O(N) scaling) of the FMM.
  • To assess the long-time energy conservation of FMM in molecular dynamics simulations.

Main Methods:

  • Implementation of the fast multipole method for Coulombic and polarization forces.
  • Single energy point calculations on HIV-1 capsid protein subunits.
  • Molecular dynamics simulations using standard and multiple time step integrators.
  • System embedded in a coarse-grained solvent model.

Main Results:

  • Demonstrated O(N) scaling of the FMM for polarizable force fields.
  • Achieved long time-step energy conservation over nanosecond timescales.
  • Validated the FMM's applicability with state-of-the-art chemical models.

Conclusions:

  • The implemented FMM is computationally efficient for large systems.
  • FMM ensures accurate energy conservation in molecular dynamics.
  • FMM is a viable method for simulating complex biological systems with polarizable force fields.