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CNS has a script for this: neighbours.inp Chris On Thu, 8 Mar 2007, 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: [log in to unmask] * >>>* GERMANY Web: www.embl-hamburg.de/~msweiss/ * >>>* * >>>******************************************************************** >>> Christopher L. Colbert, Ph.D. Assistant Instructor Phone: (214) 645 5944 University of Texas Southwestern Medical Center FAX: (214) 645 5945 6001 Forest Park Lane Dallas, TX 75390