Estimation of the Mutual Orientation and Intermolecular Interaction of C12Ex from Molecular Dynamics Simulations

2012 ◽  
Vol 116 (16) ◽  
pp. 4879-4888 ◽  
Author(s):  
Maria Velinova ◽  
Yana Tsoneva ◽  
Anela Ivanova ◽  
Alia Tadjer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interaction ◽  
Mutual Orientation ◽  
Dynamics Simulations

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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