Scaleable parallel model development and performance analysis for MIMD molecular dynamics simulations

1995 ◽  
Vol 21 (3) ◽  
pp. 159-181
Author(s):  
Michael B. Woods ◽  
Cecil O. Alford
Keyword(s):  
Molecular Dynamics ◽  
Performance Analysis ◽  
Molecular Dynamics Simulations ◽  
Model Development ◽  
Parallel Model ◽  
And Performance ◽  
Dynamics Simulations

Investigating the asymmetry in the EDL response of C60/graphene supercapacitors

2019 ◽  
Vol 21 (28) ◽  
pp. 15362-15371 ◽  
Author(s):  
Eudes Eterno Fileti ◽  
Guilherme Colherinhas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Effective Area ◽  
Composite Electrodes ◽  
Graphene Composite ◽  
The Asymmetry ◽  
And Performance ◽  
Dynamics Simulations ◽  
Model C

Molecular dynamics simulations were employed to model C60/graphene composite electrodes that can expand the effective area and performance of supercapacitors.

Acceleration of molecular dynamics simulation of multiphase systems on GPU

2012 ◽  
Vol 9 (2) ◽  
pp. 76-79
Author(s):  
D.F. Marin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interaction ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Lennard Jones ◽  
Multiphase Systems ◽  
And Performance ◽  
Dynamics Simulations

The paper presents results on acceleration of molecular dynamics simulations with the usage of GPUs. A system of water molecules is considered as an example of polar liquid. The intermolecular interaction is modeled with the usage of Coulomb and truncated Lennard-Jones potentials. Results of computational experiments on acceleration and performance of the developed code are presented.

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