scholarly journals A symplectic integrator for molecular dynamics on a hypersphere

2020 ◽  
Vol 23 (2) ◽  
pp. 23603
Author(s):  
J.-M. Caillol
Keyword(s):  
Molecular Dynamics ◽  
Symplectic Integrator

An explicit and symplectic integrator for quantum-classical molecular dynamics

1996 ◽  
Vol 256 (6) ◽  
pp. 581-588 ◽  
Author(s):  
Peter Nettesheim ◽  
Folkmar A. Bornemann ◽  
Burkhard Schmidt ◽  
Christof Schütte
Keyword(s):  
Molecular Dynamics ◽  
Symplectic Integrator ◽  
Classical Molecular Dynamics

HOW IS SYMPLECTIC INTEGRATOR APPLICABLE TO MOLECULAR DYNAMICS?

1996 ◽  
Vol 07 (05) ◽  
pp. 613-633 ◽  
Author(s):  
TSUNEYASU OKABE ◽  
HIROAKI YAMADA ◽  
MASAKI GODA
Keyword(s):  
Molecular Dynamics ◽  
Point Of View ◽  
Symplectic Integrator ◽  
Step Size ◽  
Time Simulation ◽  
Large Step ◽  
Long Time ◽  
Total Energy Conservation ◽  
Large Step Size ◽  
Better Than

We systematically investigate how symplectic integrator schemes are effective when applied to molecular dynamics method. The performances are estimated from a point of view of the total energy conservation by investigating molecular dynamics of one-component Lennard–Jones system in constant volume and constant temperature and pressure. It is shown that numerical simulations by the symplectic integrator scheme are better than those by classical schemes for a long-time simulation even in the case of large step size. The performances of various orders of symplectic integrator are evaluated.

Symplectic integrator for molecular dynamics of a protein in water

1998 ◽  
Vol 282 (2) ◽  
pp. 115-120 ◽  
Author(s):  
Hisashi Ishida ◽  
Yoshinori Nagai ◽  
Akinori Kidera
Keyword(s):  
Molecular Dynamics ◽  
Symplectic Integrator
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