Re: [AMBER] confusion in xleap for ligand and comlex

From: David A Case <>
Date: Tue, 15 Dec 2015 07:53:20 -0500

On Tue, Dec 15, 2015, Ayesha Kanwal wrote:

> when i load complex pdb file. it says :
> the file contained 135 atoms not in residue templates. and also did not add ions.

There is not enough information here for us to be of any help. Your complex
pdb file has some residues that LEaP does not recognize. As a guess(!), they
might represent the ligand; if so, be sure to load the ligand Amber library
files before loading the complex pdb file.

Since you mention ions, be sure to load the proper ion frcmod files if your
PDB file has ions.

But without more information we can't help. The LEaP output describes which
residues it had trouble with, but you didn't pass along that information.....


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Received on Tue Dec 15 2015 - 05:00:03 PST
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