Fixing all internal motion

Axel akoh... at
Tue Jun 17 13:58:22 UTC 2008

On Jun 17, 3:35 am, yimanu <duu... at> wrote:
> Hello everyone

hello yimanu,

> Does anyone know a trick to fix all bonds, angles and
> dihedrals(allowing for just translation of the molecule) of a
> particular molecule
> in an md simulation apart from using many G3X3s?

yes. the trick is to treat that molecule as a rigid
body and propagating it via its center of mass for
translation and quaternions (or euler angles) for
rotation. see, e.g,

to the best of my knowledge, this is not (yet) possible in cp2k,
but i may be wrong (there is a _lot_ of code in cp2k...)

using a large number of individual constraints will become
quite time consuming and may get you into convergence problems.


> thanks
> yimanu

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