Well - you kind of need to be selective I find.
Here is a totally unautomated procedure!
I run DISTANG (DIST INTER RADI CA 3) or NCONT to find all the sym ops
which give contacts between molecules,
then use PDBSET to generate those sym ops I like
pdbset xyzin 1.pdb xyzout Si.pdb
symgen 2-x,y-1/2,-z
CHAIN A B or C or D
Then merge them - I guess it is very unautomatic but at least I get to
chosse which sym op I like..
Eleanor
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.
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