On Thu, Apr 25, 2013, Changqing Yan wrote:
>
> When I load the crystal structure into tleap, it cannot recognize it is a
> cyclic structure so that it always add more H to the first residue. How can
> I make tleap know it is a cyclic peptide?
You first have to modify your leaprc file, so that the addPdBResMap section
doesn't set the first and last residues to charged versions. (Just removing
that section should work.) Then, load your peptide and use the "bond" command
to create the extra bond between N of the first residue and C of the last
residue.
...dac
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Received on Thu Apr 25 2013 - 05:00:02 PDT
