skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Introduction to Molecular Dynamics and Accelerated Molecular Dynamics

Abstract

We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.

Authors:
 [1]
  1. Los Alamos National Laboratory
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
DOE/LANL
OSTI Identifier:
1044851
Report Number(s):
LA-UR-12-22484
TRN: US1203408
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Conference
Resource Relation:
Conference: EFRC summer school 2012 ; 2012-06-11 - 2012-06-15 ; Knoxville, Tennessee, United States
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BOUNDARY CONDITIONS; EDUCATIONAL FACILITIES; MATERIALS

Citation Formats

Perez, Danny. Introduction to Molecular Dynamics and Accelerated Molecular Dynamics. United States: N. p., 2012. Web.
Perez, Danny. Introduction to Molecular Dynamics and Accelerated Molecular Dynamics. United States.
Perez, Danny. Mon . "Introduction to Molecular Dynamics and Accelerated Molecular Dynamics". United States. doi:. https://www.osti.gov/servlets/purl/1044851.
@article{osti_1044851,
title = {Introduction to Molecular Dynamics and Accelerated Molecular Dynamics},
author = {Perez, Danny},
abstractNote = {We first introduce classical molecular dynamics (MD) simulations. We discuss their main constituents - the interatomic potentials, the boundary conditions, and the integrators - and the discuss the various ensembles that can be sampled. We discuss the strengths and weaknesses of MD, specifically in terms of time and length-scales. We then move on to discuss accelerated MD (AMD) methods, techniques that were designed to circumvent the timescale limitations of MD for rare event systems. The different methods are introduced and examples of use given.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jun 25 00:00:00 EDT 2012},
month = {Mon Jun 25 00:00:00 EDT 2012}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: