I think it would be useful to include the ChainID and residue number in
the PRMTOP. It makes selections much easier for defining restraints, and
would enable writing a complete PDB file directly from the PRMTOP file.
At least some other AMBER users think it is a good idea. Is there any
reason not to include the extra atom/residue data?
Joe
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Received on Fri Mar 06 2009 - 01:24:32 PST
