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?
On Fri, Feb 24, 2017 at 12:04 PM, Bruno Falcone <brunofalcone.qo.fcen.uba.ar
> wrote:
> Hi Vatsal,
>
> You're probably missing a proton somewhere. You could also obtain an
> estimate of the total charge if you assign gasteiger charges to your
> molecule and then add up all the atomic charges. For that use the -c gas
> keyword in antechamber. You don't need to assign -nc in this case.
>
> If you're still having problems I'm happy to check your structure if
> you're allowed to share it.
>
> Regards,
>
> Bruno
>
> On 24/02/17 13:50, Vatsal Purohit wrote:
> > Dear all,
> >
> > I am trying to use antechamber on a mol2 file and am getting the
> following
> > error:
> >
> > Total number of electrons: 547; net charge: -5
> > INFO: Number of electrons is odd: 547
> > Please check the total charge (-nc flag) and spin multiplicity (-m
> > flag)
> >
> > Running: /apps/amber/amber14/bin/sqm -O -i sqm.in -o sqm.out
> > Error: cannot run "/apps/amber/amber14/bin/sqm -O -i sqm.in -o sqm.out"
> of
> > bcc() in charge.c properly, exit
> >
> > Looking at the molecule and counting the number of charged atoms, I
> > calculate the charge to be -5 and am hence confused about why I am
> getting
> > this error.
> > Could it be perhaps, that my estimate of charge is off due to partial
> > charges in the molecule? Is there a software / program I could use to
> > determine the charge of the molecule before entering it in AMBER?
> >
> > Kindly, advise.
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>
>
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Received on Fri Feb 24 2017 - 09:30:03 PST
