On Wed, Dec 26, 2018, Mac Kevin Braza wrote:
>
>I am preparing 2 ligands in complex with a GPCR in tLEaP after
>parameterizing each component separately (i.e. antechamber, parmchk, and
>tleap). However, whenever I combined them with cat command
Can you give details here? What did you do *exactly* to "combine them
with the cat command"?
>* There are split residues;*
>* residue sequence numbers will not correspond to those in the pdb.*
>*-- residue 1253: duplicate [ C] atoms (total 15)*
>*-- residue 1253: duplicate [ N] atoms (total 3)*
>*-- residue 1253: duplicate [ O] atoms (total 2)*
>*-- residue 1253: duplicate [Cl] atoms (total 2)*
Please look carefully in your pdb file at residue 1253. Atom names
within a residue must be unique (and must match exactly the atom names
that antechamber used when you prepared the ligand.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 26 2018 - 19:00:03 PST
