Re: [AMBER] Charge error in Antechamber.

From: Hannes Loeffler <>
Date: Fri, 24 Feb 2017 17:36:25 +0000

On Fri, 24 Feb 2017 12:28:16 -0500
Vatsal Purohit <> wrote:

> Hi Bruno,
> Thank you for your help. Unfortunately, I cannot share my structure
> but thanks for offering to look at it. After using the gasteiger
> charges, I got the following error:
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> 1. Is there a way to increase the number of steps to see if the
> antechamber solution converges?
> 2. Could there be any reason, perhaps related to my geometry or charge
> stabilization why I'm getting this convergence error?

You can find this in the manual, in the chapter about antechamber.
There are some practical tips for this and other problems.


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Received on Fri Feb 24 2017 - 10:00:02 PST
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