Re: [AMBER] Creating a Gold surface library file

From: David A Case <>
Date: Sat, 19 May 2018 09:53:59 -0400

On Fri, May 18, 2018, Timothy Cholko wrote:
> But when I do loadoff of the .lib file before loading the pdb, I get this:
> > loadoff GLD.lib
> Loading library: ./GLD.lib
> > x = loadpdb goldcell.pdb
> Loading PDB file: ./goldcell.pdb
> Added missing heavy atom: .R<GLD 2>.A<AU 1>

This means there is a mismatch between the GLD.lib file and the pdb
file. Looks like the residue name is OK, but the atom name in the PDB
file is not matching the atom name in the GLD.lib file. Can you post
the GLD.lib file and a snippet of the pdb file?


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Received on Sat May 19 2018 - 07:00:03 PDT
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