Re: residue numbering in dimers and trimers

From: Bill Ross <>
Date: Thu 30 Aug 2001 10:00:44 -0700 (PDT)

        The numbering scheme in the PDB file is such that it is easy to
        indentify the monomers, but I know that tleap will number all the
        residues sequentially, which can be a bit of a pain when one when
        one wants to restrain the same residues in both monomers, and later
        when translating the *.xyz or *.crd files back into *.pdb ones. I
        wonder if there is any way to persuade tleap to preserve the original
        numbering scheme from the *.pdb file (or any numbering scheme which
        will allow easy identification of the monomers).
It would require some programming, adding the pdb info to the
redidue unit on input & using it for savepdb and saveamberparm.

If anyone wants to do it, I'll advise & incorporate the code
into the release.

Bill Ross
Received on Thu Aug 30 2001 - 10:00:44 PDT
Custom Search