[MMTK] Equations of motion

Konrad Hinsen hinsen at cnrs-orleans.fr
Wed Dec 19 15:17:51 UTC 2007


On Dec 19, 2007, at 14:27, Andreas Kring wrote:

> 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?

The first one. In the absence of distance constraints, it is  
equivalent to the Andersen barostat. In the absence of a barostat, it  
is equivalent to the standard SHAKE/RATTLE algorithm.

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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