Jove
Visualize
Contact Us

Related Concept Videos

Gauss's Law01:07

Gauss's Law

7.4K
If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
7.4K
Poisson's And Laplace's Equation01:25

Poisson's And Laplace's Equation

3.1K
The electric potential of the system can be calculated by relating it to the electric charge densities that give rise to the electric potential. The differential form of Gauss's law expresses the electric field's divergence in terms of the electric charge density.
3.1K
Model Approaches for Pharmacokinetic Data: Distributed Parameter Models01:06

Model Approaches for Pharmacokinetic Data: Distributed Parameter Models

99
Pharmacokinetic models are mathematical constructs that represent and predict the time course of drug concentrations in the body, providing meaningful pharmacokinetic parameters. These models are categorized into compartment, physiological, and distributed parameter models.
The distributed parameter models are specifically designed to account for variations and differences in some drug classes. This model is particularly useful for assessing regional concentrations of anticancer or...
99
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

84
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
84
Propagation of Action Potentials01:23

Propagation of Action Potentials

6.0K
The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...
6.0K
Gauss's Law in Dielectrics01:17

Gauss's Law in Dielectrics

4.5K
Consider a polar dielectric placed in an external field. In such a dielectric, opposite charges on adjacent dipoles neutralize each other, such that the net charge within the dielectric is zero. When a polar dielectric is inserted in between the capacitor plates, an electric field is generated due to the presence of net charges near the edge of the dielectric and the metal plates interface. Since the external electrical field merely aligns the dipoles, the dielectric as a whole is neutral. An...
4.5K

You might also read

Related Articles

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

Sort by
Same author

DyeDactic workflow to predict halochromism of biosynthetic colourants.

Communications chemistry·2026
Same author

Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium.

Journal of chemical and engineering data·2023
Same author

Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions.

Chemical communications (Cambridge, England)·2022
Same author

Gaussian process models of potential energy surfaces with boundary optimization.

The Journal of chemical physics·2021
Same author

Cluster integrals and virial coefficients for realistic molecular models.

Physical review. E·2020
Same author

Density profile and order parameter of a hard ellipsoidal fluid confined to a slit.

Journal of physics. Condensed matter : an Institute of Physics journal·2020
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 Video

Updated: Jul 25, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

7.9K

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.

Jack Broad1, Richard J Wheatley2, Richard S Graham3

  • 1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation
|June 27, 2023
PubMed
Summary

This study introduces a parallel programming strategy for Gaussian process potentials in molecular simulations, enhancing computational efficiency for three-body interactions. The method significantly speeds up simulations, showing a 30-fold improvement with 120 processes.

More Related Videos

Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

8.6K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

Related Experiment Videos

Last Updated: Jul 25, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

7.9K
Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

8.6K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.3K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Statistical Mechanics

Background:

  • Gaussian process potentials offer a data-efficient approach for molecular simulations.
  • Implementing these potentials in large-scale simulations requires efficient parallelization strategies.
  • Accurate modeling of interatomic interactions, including three-body effects, is crucial for reliable simulation outcomes.

Purpose of the Study:

  • To develop and implement a parallel programming strategy for Gaussian process potentials in molecular simulations.
  • To focus on optimizing the calculation of three-body nonadditive energy within this framework.
  • To demonstrate the scalability and efficiency of the proposed method.

Main Methods:

  • A parallel programming approach was designed to distribute molecular simulation tasks across multiple processing units.
  • The strategy specifically addresses the distribution of pair and triplet interactions for general potentials.
  • The implementation was tested using argon in a simulation box, performing full box and atom displacement calculations.

Main Results:

  • The parallel strategy effectively distributes pair and triplet interactions, applicable to both additive and nonadditive energies.
  • Significant speed-up was observed: a 4-fold increase with five processes, reaching 20-fold with 40 processes, and 30-fold with 120 processes.
  • The method proved effective for Monte Carlo simulations, as demonstrated by full box and atom displacement calculations.

Conclusions:

  • The presented parallel programming strategy enables efficient implementation of Gaussian process potentials in molecular simulations.
  • The method demonstrates excellent scalability and provides substantial computational speed-up, making complex simulations more feasible.
  • This approach is broadly applicable to various potentials and simulation types, advancing the field of computational molecular modeling.