Re: [sdpd] Putting a molecule on a symmetry axis in Espoir

[Armel Le Bail <alb...@cristal.org>]

Hello,

>like to treat it as a rigid group, but keep it on the axis - allowing it to
>move up and down the axis and also rotate.  Is this possible in Espoir?

No, translations and rotations are produced randomly, not
along a given axis. But if Espoir has produced a model
sufficient for starting the structure refinement, the final
adjustments should preferably be done by the Rietveld
method. However, possibly other software can do that job ?
Fox ? I don't know.

Armel


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