[MMTK] Equations of motion

Andreas Kring akring1729 at gmail.com
Wed Dec 19 13:27:20 UTC 2007


Hello.

I have a question concerning the equations of motion used by MMTK to 
perform molecular dynamics. According to the paper K. Hinsen, J. Comput. 
Chem., Vol. 21, No. 2, 79-85 (2000), MMTK uses the set of equations of 
motion derived by Kneller and Mülders (G. Kneller, T. Mülders, Phys. 
Rev. E, Vol. 54, No. 6 (1996)).

Having a look at this paper by Kneller and Mülders it is seen (if I 
understand it correctly) that more than one set of equations of motions 
are derived:

1)
A set of equation derived by Lagrangians, projector techniques and 
Dirac's theory of constrained Hamitonian dynamics.

2)
A set of equations derived as generalized Euler equations for linked 
rigid bodies.


My question is: which of these sets of equations are used by MMTK to 
perform MD?

Kind regards
Andreas



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