On Fri, Mar 10, 2017, Nikolay N. Kuzmich wrote:
>
> what is wrong with the proline oxygen atom of the C-tail then?
The oxygen atom in your pdb-format file is called "O1"; the PDB standard,
which is what is used in Amber libraries is "OXT". You have to edit your
pdb file and change "O1 " to "OXT".
Above is why you get this error:
Created a new atom named: O1 within residue: .R<CPRO 766>
Added missing heavy atom: .R<CPRO 766>.A<OXT 15>
Don't be afraid to experiment: try it and see what happens.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 10 2017 - 11:30:02 PST
