Well - you have a problem of chain IDS,
but pdbset xyzin asymm.pdb xyzout whole-cell.pdb
symgen P212121 (say)
end
will generate a whole unit cell,
then
pdbset xyzin whole-cell.pdb xyzout whole-cell-+100
symgen x+1,y,z
end
etc
will move that unitcell.pdb
You would have to put them all together.
or coot can generate symmetry within a large sphere and I suppose write
it all out..
Eleanor
n 06/30/2011 01:52 PM, Hargreaves, David wrote:
Does anyone have a rigorous method (or script) for generating an
extended lattice e.g 3x3x3 unit cells from any pdb file?
Any help gratefully received,
Dave
David Hargreaves
Associate Principal Scientist
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AstraZeneca
DECS, CP&SS
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Tel +44 (0)01625 518521 Fax +44 (0) 1625 232693
David.Hargreaves @astrazeneca.com<mailto:[email protected]>
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