Hi, Gustavo,
Great thanks for your help.
The command that I use is:
antechamber -i 4.pdb -fi pdb -o 4.mol2 -fo mol2 -c bcc -s2
The file 4.pdb is attached.
Shulin
On Tue, Aug 24, 2010 at 9:17 AM, Gustavo Seabra <gustavo.seabra.gmail.com>wrote:
> It's'just a guess, but I would think the difference is probably in the
> convergence criteria:
>
> > QMMM: E = -0.1096E+07 DeltaE = -0.1095E-09 DeltaP = 0.3508E-13
> > QMMM: Smallest DeltaE = -0.6139E-10 DeltaP = 0.1509E-06 Step = 5
>
> I believe something like that would probably be already converged for
> MOPAC standards, while SQM defaults may be tighter (are you using
> tight_p_conv=1?). If you have a large molecule, however, it may be
> hard to get this tight convergence.
>
> Anyways, you probably need to give us more information, such as the
> size of the molecule (structure, if possible), and the full input you
> are using in either case.
>
> Gustavo.
>
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- chemical/x-pdb attachment: 4.pdb
Received on Mon Aug 23 2010 - 18:30:06 PDT
