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 - 00:30:02 PST
