Long-Time Molecular Motions and Local Chain Dynamics in n-C44H90 Melts by Molecular Dynamics Simulations

1995 ◽  
Vol 28 (17) ◽  
pp. 5897-5905 ◽  
Author(s):  
Grant D. Smith ◽  
Do Y. Yoon ◽  
Richard L. Jaffe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motions ◽  
Chain Dynamics ◽  
Long Time ◽  
Dynamics Simulations

Motional coherency in chain dynamics of polybutadiene studied by molecular dynamics simulations

Polymer ◽  
2006 ◽  
Vol 47 (16) ◽  
pp. 5973-5978 ◽  
Author(s):  
Kazuhiro Takemura ◽  
Hidemine Furuya ◽  
Toshiji Kanaya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Dynamics ◽  
Dynamics Simulations

scholarly journals Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations

2011 ◽  
Vol 44 (7) ◽  
pp. 2311-2315 ◽  
Author(s):  
Kahyun Hur ◽  
Cheol Jeong ◽  
Roland G. Winkler ◽  
Naida Lacevic ◽  
Richard H. Gee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Linear Polyethylene ◽  
Chain Dynamics ◽  
Polyethylene Melts ◽  
Dynamics Simulations

scholarly journals ExaViz: a flexible framework to analyse, steer and interact with molecular dynamics simulations

2014 ◽  
Vol 169 ◽  
pp. 119-142 ◽  
Author(s):  
Matthieu Dreher ◽  
Jessica Prevoteau-Jonquet ◽  
Mikael Trellet ◽  
Marc Piuzzi ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular System ◽  
Data Set ◽  
System P ◽  
Alternative Approach ◽  
Long Time ◽  
Flexible Framework ◽  
Sheer Size ◽  
Dynamics Simulations

The amount of data generated by molecular dynamics simulations of large molecular assemblies and the sheer size and complexity of the systems studied call for new ways to analyse, steer and interact with such calculations. Traditionally, the analysis is performed off-line once the huge amount of simulation results have been saved to disks, thereby stressing the supercomputer I/O systems, and making it increasingly difficult to handle post-processing and analysis from the scientist's office. The ExaViz framework is an alternative approach developed to couple the simulation with analysis tools to process the data as close as possible to their source of creation, saving a reduced, more manageable and pre-processed data set to disk. ExaViz supports a large variety of analysis and steering scenarios. Our framework can be used for live sessions (simulations short enough to be fully followed by the user) as well as batch sessions (long-time batch executions). During interactive sessions, at runtime, the user can display plots from analysis, visualise the molecular system and steer the simulation with a haptic device. We also emphasise how a CAVE-like immersive environment could be used to leverage such simulations, offering a large display surface to view and intuitively navigate the molecular system.

scholarly journals Insight Derived from Molecular Dynamics Simulations into Molecular Motions, Thermodynamics and Kinetics of HIV-1 gp120

PLoS ONE ◽  
2014 ◽  
Vol 9 (8) ◽  
pp. e104714 ◽  
Author(s):  
Peng Sang ◽  
Li-Quan Yang ◽  
Xing-Lai Ji ◽  
Yun-Xin Fu ◽  
Shu-Qun Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motions ◽  
Thermodynamics And Kinetics ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Hiv 1
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