Hi Charles,
Many thanks for your advice.
It turns out that though the atom names and numberings
are the same in the .psf and .pdb file but the segid
is different. When I use PDBTools it does not report
error but if I use xplor.command("coor ...") it tells
me the ATOMs are not found in the molecule structure.
While it is easy for me to add the segid in my .pdb
file. I think it would be good if the PDBTools can
check this also.
Yufeng
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