Hello Rajbinder--
> > I have been struggling from quite some time now to follow a script > randomchain.inp distributed along with xplor-nih. I am having a similar > problem as discussed earlier in xplor-nih mailing list > https://www.mail-archive.com/[email protected]/msg00550.html. > I intend to make random initial structures of the template.pdb file of a > monomer (segment A) by phi psi rotation and thereafter, duplicate those > coordinate to segment B such that the result is : > rotated segment a + duplicate segment b :file1 > rotated segment a + duplicate segment b : file 2 and so on I think you're looking for something like: numPDBs=10 [initialize PSF, coordinates] import ivm tivm=IVM() protocol.torsionTopology(tivm) for cnt in range(numPBDs): from monteCarlo import randomizeTorsions randomizeTorsions( tivm ) xplor.command(""" duplicate SELEction=(segid A) SEGId=B end """) protocol.writePDB("new_%d.pdb" % cnt ) xplor.simulation.deleteAtoms("segid B") pass Does this do what you'd like? The old XPLOR interface is deprecated and frankly, I'd rather not write new script using it. The above scriptlet should be easily adapted to meet your purposes. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
