Applications of the Lagrangian Formalism in the Study of Discrete Particle Systems

Mechanics ◽  
2012 ◽  
pp. 97-162
Author(s):  
Masud Chaichian ◽  
Ioan Merches ◽  
Anca Tureanu
Keyword(s):  
Particle Systems ◽  
Lagrangian Formalism ◽  
Discrete Particle

Computation and visualization of discrete particle systems on gLite-based grid

2011 ◽  
Vol 42 (5) ◽  
pp. 237-246 ◽  
Author(s):  
Arnas Kačeniauskas ◽  
Rimantas Kačianauskas ◽  
Algirdas Maknickas ◽  
Darius Markauskas
Keyword(s):  
Particle Systems ◽  
Discrete Particle

Efficient Treatment of Fixed and Induced Dipolar Interactions

2000 ◽  
Vol 653 ◽  
Author(s):  
Celeste Sagui ◽  
Thoma Darden
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Lagrangian Formalism ◽  
Dipolar Interactions ◽  
Time Step ◽  
Efficient Treatment ◽  
Particle Mesh Ewald ◽  
Fixed Charges ◽  
Self Consistency ◽  
Induced Dipoles

AbstractFixed and induced point dipoles have been implemented in the Ewald and Particle-Mesh Ewald (PME) formalisms. During molecular dynamics (MD) the induced dipoles can be propagated along with the atomic positions either by interation to self-consistency at each time step, or by a Car-Parrinello (CP) technique using an extended Lagrangian formalism. The use of PME for electrostatics of fixed charges and induced dipoles together with a CP treatment of dipole propagation in MD simulations leads to a cost overhead of only 33% above that of MD simulations using standard PME with fixed charges, allowing the study of polarizability in largemacromolecular systems.

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