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The modern temperature-accelerated dynamics approach

Journal Article · · Annual Review of Chemical and Biomolecular Engineering
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, these enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. Here, we review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD.
Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1329594
Report Number(s):
LA-UR--15-27574
Journal Information:
Annual Review of Chemical and Biomolecular Engineering, Journal Name: Annual Review of Chemical and Biomolecular Engineering Journal Issue: 1 Vol. 7; ISSN 1947-5438
Publisher:
Annual ReviewsCopyright Statement
Country of Publication:
United States
Language:
English

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Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems journal March 2018
Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification journal May 2018
Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing journal December 2017
Speculation and replication in temperature accelerated dynamics journal February 2018

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Related Subjects

36 MATERIALS SCIENCE
accelerated molecular dynamics
infrequent events
material science
molecular dynamics
rare events
temperature-accelerated dynamics