Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

2017 ◽  
Vol 147 (6) ◽  
pp. 064507 ◽  
Author(s):  
Yen-Ching Ho ◽  
Yi-Siang Wang ◽  
Sheng D. Chao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interaction ◽  
Interaction Potentials ◽  
Dynamics Simulations

Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

2001 ◽  
Vol 45 (4) ◽  
pp. 428-437 ◽  
Author(s):  
Josep Lluis Gelpí ◽  
Susana G. Kalko ◽  
Xavier Barril ◽  
Jordi Cirera ◽  
Xavier de la Cruz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Interaction ◽  
Interaction Potentials ◽  
Dynamics Simulations

Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina

2008 ◽  
Vol 103 (8) ◽  
pp. 083504 ◽  
Author(s):  
Priya Vashishta ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
José Pedro Rino
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interaction Potentials ◽  
Dynamics Simulations ◽  
Liquid Alumina

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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