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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- application/octet-stream attachment: sqm.out
Received on Thu Apr 14 2011 - 10:00:04 PDT
