Re: [AMBER] unable to recognize Chlorine atom even after defining in lib and frcmod file

From: case <>
Date: Fri, 27 Dec 2013 09:09:30 -0500

On Fri, Dec 27, 2013, onetwo wrote:
> I am attaching the leap.log file with the mail. I hope it will be
> helpful in suggesting the solution.

Look at the key error messages:

Created a new atom named: CLAM within residue: .R<UNK 643>
Created a new atom named: CLAN within residue: .R<UNK 643>
  Added missing heavy atom: .R<UNK 643>.A<ClAN 14>
  Added missing heavy atom: .R<UNK 643>.A<ClAM 10>

You have CLAM (uppercase "L") in the pdb file, but use ClAM (lowercase "l")
in the library file. Atom names are case sensitive, and must match between
the library file and the PDB file.


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Received on Fri Dec 27 2013 - 06:30:03 PST
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