Babcock University Research Portal

Improved GROMACS Algorithms using the MPI Parallelization

Authors: AWODELE Oludele , Nicolae , Iuliana , Kamoru Oluwatoyin Kadiri

Publication Type: Conference proceedings

Journal: The 5th Ieee International Conference On E-health And Bioengineering - Ehb 2015

ISSN Number:

Downloads

Views

Abstract

Molecular dynamics (MD) studies the structure of
molecular systems which are subject to certain constraints and
forces. The simulation of particles is a tool for examining atomic
systems during a period of nanoseconds in which the trajectory of
atoms and the state of the system is analyzed. GROMACS is a
package which supports molecular dynamics simulations and energy
minimization, being started the University of Groningen. Usually
molecular dynamics simulations are time consuming, sometimes
taking weeks and even months. In order to obtain the output of the
simulation in less time, parallelization is used through the use of
MPI (Message Passing Interface). The article presents the MPI
parallelization of a novel thermostat algorithm for molecular
dynamics and experimental results.

Access to Documents

External Link
Download
Digital Object Identifier

Keywords

AWODELE,O. Nicolae,G. Iuliana,M. Kamoru,O.K . (2015). Improved GROMACS Algorithms using the MPI Parallelization, 1 (), 1-1.

AWODELE,O. Nicolae,G. Iuliana,M. Kamoru,O.K . "Improved GROMACS Algorithms using the MPI Parallelization" 1, no (), (2015): 1-1.

AWODELE,O. and Nicolae,G. and Iuliana,M. and Kamoru,O.K and . (2015). Improved GROMACS Algorithms using the MPI Parallelization, 1 (), pp1-1.

AWODELEO, NicolaeG, IulianaM, KamoruOK, . Improved GROMACS Algorithms using the MPI Parallelization. 2015, 1 ():1-1.

AWODELE,Oludele , Nicolae,Goga1,2 , Iuliana,Marin1 , and Kamoru,Oluwatoyin Kadiri . "Improved GROMACS Algorithms using the MPI Parallelization", 1 . (2015) : 1-1.

A.Oludele N.Goga1,2 I.Marin1 & K.Oluwatoyin Kadiri , "Improved GROMACS Algorithms using the MPI Parallelization" vol.1, no., pp. 1-1, 2015.

Access to Documents

Keywords

About Us

Admissions

Contact Us

Policies

ALUMNI

STUDENT POPULATION