Dear all,
I am getting a error in leap while loading my *.pdb file.
How to resolve it? Thanks in advance
complex = loadpdb Imidazole_docked_prlig.pdb
Loading PDB file: ./Imidazole_docked_prlig.pdb
Created a new atom named: HD1 within residue: .R<HIE 57>
Created a new atom named: HD1 within residue: .R<HIE 84>
Created a new atom named: HD1 within residue: .R<HIE 92>
Created a new atom named: HD1 within residue: .R<HIE 149>
Created a new atom named: HD1 within residue: .R<HIE 204>
total atoms in file: 3716
Leap added 13 missing atoms according to residue templates:
13 H / lone pairs
The file contained 5 atoms not in residue templates
> saveamberparm complex asd.prmtop asd.inpcrd
Checking Unit.
WARNING: The unperturbed charge of the unit: 2.001000 is not zero.
FATAL: Atom .R<HIE 57>.A<HD1 18> does not have a type.
FATAL: Atom .R<HIE 84>.A<HD1 18> does not have a type.
FATAL: Atom .R<HIE 92>.A<HD1 18> does not have a type.
FATAL: Atom .R<HIE 149>.A<HD1 18> does not have a type.
FATAL: Atom .R<HIE 204>.A<HD1 18> does not have a type.
Failed to generate parameters
Parameter file was not saved.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 27 2013 - 02:30:02 PDT
