On Tue, Dec 09, 2014, Wong, Sook (NIH/NCATS) [V] wrote:
>
> I am trying to generate prmtop & inpcrd using tleap. However, I am
> encountering the following issues:
> FATAL: Atom .R<LIG 393>.A<C1 1> does not have a type.
See these error messages in your log file:
Unknown residue: LIG number: 391 type: Terminal/last
..relaxing end constraints to try for a dbase match
-no luck
Creating new UNIT for residue: LIG sequence: 393
Created a new atom named: C1 within residue: .R<LIG 393>
It looks as if the residue name is "UNK" in your prep file, but is called
"LIG" in the pdb file. Atom and residue names in the PDB file must match
exactly to those in the library (eg. prep, mol2, off) files.
....hope this helps...dac
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Received on Tue Dec 09 2014 - 19:30:02 PST
