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
