A Cyclic Force Decomposition Algorithm for Parallelising Three-Body Interactions in Molecular Dynamics Simulations

2006 ◽  
Author(s):  
Jianhui Li ◽  
Zhongwu Zhou ◽  
Richard. J. Sadus
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Decomposition Algorithm ◽  
Dynamics Simulations ◽  
Three Body ◽  
Force Decomposition

Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

scholarly journals Implementation of the force decomposition machine for molecular dynamics simulations

2012 ◽  
Vol 38 ◽  
pp. 243-247 ◽  
Author(s):  
Urban Borštnik ◽  
Benjamin T. Miller ◽  
Bernard R. Brooks ◽  
Dušanka Janežič
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Force Decomposition

scholarly journals The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations

2011 ◽  
Vol 32 (14) ◽  
pp. 3005-3013 ◽  
Author(s):  
Urban Borštnik ◽  
Benjamin T. Miller ◽  
Bernard R. Brooks ◽  
Dušanka Janežič
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Decomposition Method ◽  
Dynamics Simulations ◽  
Force Decomposition
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