[cctbxbb] Possible contributions to the cctbx

Ralf W. Grosse-Kunstleve rwgk at yahoo.com
Fri Dec 15 07:13:01 PST 2006

Hi Luc,

> This is a spin-off from the thread about constrained hydrogen  
> refinement. On the todo list of our EPSRC project, we have a few more  
> items which I think would fit well in the cctbx.
> 1) anharmonic thermal displacements. Not only the Gram-Charlier ones  
> but also about the modelling of atoms disordered over a circle or a  
> line (as done in Crystals [1]).
> 2) multipolar scattering factors, for charge density studies.

These suggestions look quite specific to small molecule
crystallography. They make me think it would be best to have a "smtbx"
(small molecule toolbox) module (inspired by David's message).
Do you have a CVS or SVN repository already? Is it publicly
accessible (read only)?


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