I solved it simply by doing CHE = loadmol2 CHEMBL.mol2 and making sure my pdb residue name was CHE. Thanks so much for your help!!
Amir
________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Friday, July 15, 2016 2:30:31 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Generating a HETATM database to use with reduce
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".
...dac
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Received on Fri Jul 15 2016 - 14:00:03 PDT
