From: Jason Swails <>
Date: Wed, 11 Jun 2014 13:14:06 -0400

On Wed, 2014-06-11 at 17:53 +0100, John Smith wrote:
> Hi Jason,
> Thanks for the reply. I checked the files and there seems to be nothing
> wrong. They are attached to the email along with PDB files for the protein
> and the ligand

The problem is that is not printing the qm_charge to the input
file, so sander just assumes all QM regions have a neutral charge.

This bug was fixed in October of last year as the 19th and 20th updates
to AmberTools 13. See Please make
sure you update to at least this version and compile that new version.
I suggest updating to AmberTools 14.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Wed Jun 11 2014 - 10:30:02 PDT
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