scholarly journals Numerical Integration Techniques Based on a Geometric View and Application to Molecular Dynamics Simulations

10.5772/37278 ◽  
2012 ◽  
Author(s):  
Ikuo Fukuda ◽  
Sverine Queyroy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Numerical Integration ◽  
Integration Techniques ◽  
Dynamics Simulations

QUASI SYMPLECTIC INTEGRATORS: AN ALTERNATIVE TO NOSÉ HOOVER DYNAMICS?

2005 ◽  
Vol 05 (02) ◽  
pp. L225-L232
Author(s):  
RICCARDO MANNELLA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Numerical Integration ◽  
Canonical Ensemble ◽  
Symplectic Integrators ◽  
Langevin Equations ◽  
Dynamics Simulations

Quasi symplectic algorithms for the numerical integration of Langevin equations describing systems in a canonical ensemble are discussed. It is shown that they could be an alternative to molecular dynamics simulations done with a Nosé Hoover booster.

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