Hi Vatsal,
Adding to what Hannes has suggested, it looks to me like there's some
problem with the structure. I'd try to visualize it and try to figure
out what may be wrong with it.
Otherwise, you may be able to obtain the gasteiger charges with
openbabel (sudo apt-get install openbabel). Make sure your input
structure is in a format that does not store charges, such as pdb and do:
obabel -ipdb $input -omol2 > $output
Apart from these tips I'm not sure what else to suggest you without
being able to see the structures.
Best of luck!
Bruno
On 24/02/17 14:36, Hannes Loeffler wrote:
> On Fri, 24 Feb 2017 12:28:16 -0500
> Vatsal Purohit <vatsal.purohit15.gmail.com> 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: 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.
>
>
> Cheers,
> Hannes.
>
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Received on Fri Feb 24 2017 - 10:30:03 PST
