[MMTK] Equations of motion

Andreas Kring akring1729 at gmail.com
Thu Dec 20 08:46:12 UTC 2007


2007/12/19, Konrad Hinsen <hinsen at cnrs-orleans.fr>:
>
> 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.
>

Ok, thanks a lot. I'm not that familiar with the SHAKE/RATTLE algorithm, so
I will have a closer look at this. It's nice to know how things work :-)

Kind regards
Andreas
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