[cctbxbb] crystal packing/unit cell question

Ralf Grosse-Kunstleve rwgrosse-kunstleve at lbl.gov
Fri Nov 4 03:54:08 PDT 2011

> - use Ralf's minimal covering sphere algorithm to pack everything together
> (Ralf: is it in svn?)

No. I found this to be a tricky problem. My implementation was just good
enough for a specific purpose. I'm attaching the old script just in case it
is useful as a starting point. Probably it doesn't run without
modifications. It aims to move protein chains around minimizing the radius
of the covering sphere. It isn't always what one would choose after visual
inspection. The conformational search isn't exhaustive.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/cctbxbb/attachments/20111104/d2e6184f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: pdb_chains_minimum_covering_sphere.py
Type: application/octet-stream
Size: 10615 bytes
Desc: not available
URL: <http://phenix-online.org/pipermail/cctbxbb/attachments/20111104/d2e6184f/attachment.obj>

More information about the cctbxbb mailing list