[Chimera-users] chimera to rebuild crystal

[Thomas Goddard]

Hi Miguel,

   Thanks for the clarification.  I agree that it is important to get 
just the contacting chains, not the whole asymmetric units, and that 
both crystal symmetries and unit cell translations need to be considered.

   The basic code to achieve this is already in Chimera so it should not 
be difficult to add.  The needed routines are used by the "crystal 
contacts" experimental plugin

http://www.cgl.ucsf.edu/chimera/experimental/crystal_contacts/clashes.html

although that tool works at the level of whole asymmetric units.  Some 
adaptations of that code would allow it to instead consider individual 
chains and display all atoms of each chains instead of a single sphere 
for each chain.  I'll let you know when I have written code you can try.

	Tom