Are you sure the total charge should be -4 ?
I think it should be -3, but then again, my chemistry degree is OLD...
a.
On 4/14/11 6:46 PM, Yuan Yao wrote:
> Thanks! dac,
>
> Yes, I have readed. and I even used the following ...
>
> ~$ antechamber -i coa_h_bbd_x.mol2 -fi mol2 -o coa_final.mol2 -fo mol2 -c
> bcc -s 2 -nc -4 -j 1 -ek "qm_theory='AM1', grms_tol=0.0002, tight_p_conv=1,
> scfconv=1.d-8, qmcharge=-4, itrmax=200, maxcyc=9999,"
>
> and I attached the sqm.out
>
>
> On Thu, Apr 14, 2011 at 12:35 PM, David A Case<case.biomaps.rutgers.edu>wrote:
>
>> On Thu, Apr 14, 2011, Yuan Yao wrote:
>>>
>>> I need to parameterize acetyl-coa in my MD. But antechamber does not work
>>> since sqm can not converge.
>>
>> Have you read Note 6 in Section 4.2 of the Users' Manual?
>>
>> ...dac
>>
>>
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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project, Department of Chemistry
University of Florida
on Sabbatical in Barcelona until August 2011.
Email roitberg.ufl.edu
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Received on Thu Apr 14 2011 - 10:00:05 PDT
