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

Parallel implementation of a Monte Carlo molecular stimulation program

Carvalho1, Gomes, Cordeiro

  • 1CEQUP/Departamento de Quimica, Faculdade de Ciencias do Porto, Portugal.

Journal of Chemical Information and Computer Sciences
|June 13, 2000
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

Ultraviolet irradiation as a disinfection protocol during COVID-19 outbreak for dental practices.

Photodiagnosis and photodynamic therapy·2020
Same author

Cardiac abnormalities in the acquired immunodeficiency syndrome. A prospective study with a clinical-pathological correlation in twenty-one adult patients.

Arquivos brasileiros de cardiologia·2001
Same author

Total agenesis of the left pericardium.

Arquivos brasileiros de cardiologia·2001
Same author

Optical spatial shock waves in photorefractive media

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics·2001
Same author

Semilunar Valvar Stenosis Associated With Congenital Rubella Syndrome.

The Brazilian journal of infectious diseases : an official publication of the Brazilian Society of Infectious Diseases·2000
Same author

High Prevalence of Hepatitis C Virus Infection in Chronic Hemodialysis Patients.

The Brazilian journal of infectious diseases : an official publication of the Brazilian Society of Infectious Diseases·2000

Parallel molecular simulation using a network of workstations offers a cost-effective alternative to supercomputers. This approach achieves significant speedups for chemical and biochemical system simulations, making complex calculations more accessible.

Area of Science:

  • Computational chemistry
  • Biophysics
  • Parallel computing

Background:

  • Molecular simulation methods (e.g., molecular dynamics, Monte Carlo) are crucial for understanding chemical and biochemical systems.
  • High-performance computing is often required for these computationally intensive methods.
  • Parallel processing on networks of workstations presents a more accessible alternative for moderate-sized problems.

Purpose of the Study:

  • To develop a parallel version of a Metropolis Monte Carlo molecular simulation code.
  • To adapt an existing sequential code for use on a network of workstations.
  • To evaluate the performance and efficiency of this parallel approach.

Main Methods:

  • The study outlines the strategy for developing a parallel molecular simulation code using the message passing model.

Related Experiment Videos

  • The Metropolis Monte Carlo method was adapted from a sequential code.
  • The Message Passing Interface (MPI) was employed as the interprocess communication library.

    • Main Results:

    • A parallel version of the molecular simulation code was successfully developed for a network of workstations.
    • Speedups of up to 2 were achieved for simple systems using four processes.
    • The approach demonstrates potential for even greater speedups with larger, more complex simulations.

    Conclusions:

    • Parallelizing molecular simulation codes for networks of workstations is an effective strategy.
    • This method provides a cost-efficient solution for accessing parallel computing power.
    • The developed approach is suitable for efficient parallel processing in computational chemistry and biophysics.