On Fri, Sep 18, 2015, Atila Petrosian wrote:
>
> I checked lig_h.pdb, lig_h.mol2, lig_h.lib and comp.pdb.
> Ligand section is the same in both of the lig_h.pdb and comp.pdb files.
The atom names in the two pdb files are the same, but they
do not match the atom names in lig_h.mol2 or lig_h.lib. You need to edit the
pdb files, so that the atom names there match those in lig_h.mol2. Note that
atom names within a residue must be unique--you cannot have multiple atoms
named "N" or "C".
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 18 2015 - 12:00:06 PDT
