Re: Some error message on Leap

From: Ioana Cozmuta <>
Date: Thu 10 Oct 2002 15:22:51 -0700 (PDT)

Hi Sichun,

That is not an error message, it's just that leap is telling you what your
terminal residues are, in this case your C-terminal is a proline residue
while the N-terminal is a methionine.
So if you have a structure made out of a single fragment this message is
fine. If your structure has more fragments/chains then it is wrong, the
number for C and N non-labeled terminal residues should equal the number
of fragments in your structure.

I had the same problem initially working with my structure.


PS. See also the tutorial on "Simple free energy example" (which I also
found after asking the question, of course :) )

On Thu, 10 Oct 2002, Sichun Yang wrote:

> When I add protons to the PDB file by the protonate program.
> Then run tleap and give me some error messages as follows.
> Any suggestion?
> Marking per-residue atom chain types.
> (Residues lacking connect0/connect1 -
> these don't have chain types marked:
> res total affected
> CPRO 1
> NMET 1
> )
> (no restraints)
Received on Thu Oct 10 2002 - 15:22:51 PDT
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