Hello Manfred and CCP4bb, Funny, you are not the only person trying to something like this, so I have a CCP4mg script (attached) which does the job. You do need a recent version of ccp4mg for it to work - contact me for details.
Liz On Thursday 08 March 2007 15:33, Manfred S. Weiss wrote: > Hi all, > > before I start with some scripting myself, does anybody have a > utility, which takes a PDB and the cell and space group information > and then writes out the original PDB together with all molecules > contacting the first one in the crystal? > > Thanks, > > Manfred. > > ******************************************************************** > * * > * Dr. Manfred S. Weiss * > * * > * Team Leader * > * * > * EMBL Hamburg Outstation Fon: +49-40-89902-170 * > * c/o DESY, Notkestr. 85 Fax: +49-40-89902-149 * > * D-22603 Hamburg Email: [EMAIL PROTECTED] * > * GERMANY Web: www.embl-hamburg.de/~msweiss/ * > * * > ********************************************************************
find_neighb.py
Description: application/python
