Re: [AMBER] Generating a HETATM database to use with reduce

From: David A Case <>
Date: Fri, 15 Jul 2016 14:30:31 -0400

On Fri, Jul 15, 2016, Kucharski Jr., Amir N wrote:

> >mol1 = loadmol2 CHEMBL.mol2

type "list" after this command to see what units have been loaded. It is
likely that the name of the molecule specified in the CHEMBL.mol2 file
is not "CHE".

> Creating new UNIT for residue: CHE sequence: 0

This means that leap doesn't know about the CHE residue, which (in turn)
probably means that the mol2 file isn't formatted correctly. The line
in the mol2 file right after .<TRIPOS>MOLECULE should read "CHE".


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Received on Fri Jul 15 2016 - 12:00:02 PDT
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