I apologize for not mention I was running antechber. Thanks for your input!
Do you think it is wise to remove all H from my ligands? I am not sure if
antechamber recognizes Implicate hydrogen placements . I am also positive
tat my partials are all zero since the last row in the files are all 0.
Thanks again!
On Nov 9, 2016 1:22 AM, "Hannes Loeffler" <Hannes.Loeffler.stfc.ac.uk>
wrote:
> On Tue, 8 Nov 2016 13:50:23 -0700
> Miguel Rivera <miguelrivera1855.gmail.com> wrote:
>
> > Hello all
> > I am still new at this so please bear with me.
> >
> > I am having some problems running the beginning of the FEW
> > calculations. I have set up my ligands to have all partial charges to
> > be 0.0000
>
> Why would you want to do that? Because you are running antechamber...
>
>
> > Info: Bond types are assigned for valence state 22 with penalty of 1
> > Total number of electrons: 697; net charge: 0
> > INFO: Number of electrons is odd: 697
> > Please check the total charge (-nc flag) and spin multiplicity
> > (-m flag)
> > Running: /opt/apps/intel15/mvapich2_2_1/amber/14.0/bin/sqm -O -i
> > sqm.in -o sqm.out
> > Error: cannot run "/opt/apps/intel15/mvapich2_2_1/amber/14.0/bin/sqm
> > -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
>
> ... to compute partial charges but it tells you that your molecule
> does not have zero charge or you are missing/having too much atoms.
>
>
> Cheers,
> Hannes.
>
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Received on Wed Nov 09 2016 - 00:30:03 PST
