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IIRC Paul wrote a globularise function in coot which will do what you
want - you give it a position in real space where you want the thing
positioned, and it will shift everything. This probably doesn't involve
writing out symmetry coordinates, so should still work if the code
exists in the current version. But you'd have to check with Paul.
Failing that, I already have code in buccaneer to do per-chain flipping
about crystal space. It would take an hour or so to write a utility to
do exactly what you are asking for automatically. If anyone else is
interested in such a utility, speak now and I'll do it.
Kevin
Phil Evans wrote:
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Is there a program somewhere which will give me the best symmetry
operation to superimpose two molecules? I'm trying to compare
different autobuilds where the different programs have built different
asymmetric units (sometimes for different fragments). The residues
numbering is random of course.
I've tried
Coot, but the writing out of symmetry-related coordinates
is currently broken,
ccp4mg but I don't seem to be able to get symmetry-related neighbours
of molecule 1 (say) around the position of molecule 2, only around its
own position
any suggestions?
Phil
