this is of course possible with PyMOL, try this:
pdbid, chain = '1a00', 'A'
cmd.fetch(pdbid, async=0)
cmd.symexp('__neighbors', pdbid, pdbid + ' and chain ' + chain, 5.0)
print 'Number:', len(cmd.get_object_list('(__neighbors*)'))
cmd.delete('__neighbors*')
cmd.delete(pdbid)
Cheers,
Thomas
I know, in PyMOL using 'symexp' possible to generate symmetry related
molecules for a given crystal structure. But I'm looking for some
program/software (for batch) by which I can find out the number
of symmetry related molecules (distance cutoff = 5A) interacting with
a given chain in a crystal
hi ,
in CCP 4 package u can run CONTACT program use NCONT to find symmetry
contacts only. u can Fix contact distance minimum and maximum also .
On Thu, Jul 14, 2011 at 5:18 PM, sukanta mondal sukanta.mon...@gmail.comwrote:
I know, in PyMOL using 'symexp' possible to generate symmetry
