On Thu, Jul 25, 2019, Lara rajam wrote:
>How to load the pdb file in xleap without changing the residue numbering as
>like in the PDB.
You can't. However, you can use the "addPDB" command in parmed to put
the original numbering scheme into the prmtop file. Then, programs like
cpptraj and ambpdb can use original residue numbers.
Note that this does not solve all problems, since some (many) aspects of
the analysis require unique residue numbers: Amber generally does not
make use of chainID's, so the distinction between residue 5 in chainA
and residue 5 in chainB can be lost. But you can, for example, print
out pdb files that have the information that was present in the original
PDB file.
....hope this helps....dac
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Received on Fri Jul 26 2019 - 06:00:08 PDT
