On Tue, May 15, 2012, Urszula Uciechowska wrote:
>
> I developed a lib for a terminal Lysine residue, LYA.mol2. However after
> loading everything together with the peptide.pdb I have still errors
> regarding the parameters,
> I attached the files:
>
> LYA.mol2 - terminal Lysine
This file has atom types that are just "H", "N", "C", etc. These don't
correspond to any atom types that Amber or gaff know about.
> leap.log
The error in this file is in lines like this:
Unit Editor: Could not find bond parameter for: C - H
Basically, Amber doesn't have parameters for the atom types you have in the
LYA.mol2 file. You probably need to generate this residue in a way that uses
atom types Amber understands.
....dac
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Received on Tue May 15 2012 - 06:30:03 PDT
