here is some last lines of sqm.out file
--------------------------------------------------------------------------------
RESULTS
--------------------------------------------------------------------------------
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.2388E+07 DeltaE = -0.1360E+04 DeltaP = 0.3567E+00
QMMM: Smallest DeltaE = -0.5797E-01 DeltaP = 0.1462E+00 Step = 622
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
On Fri, Aug 19, 2016 at 1:03 AM, Bruno Falcone <brunofalcone.qo.fcen.uba.ar>
wrote:
> Your command seems OK.
>
> Check sqm.out, does it give a more informative message? Are you sure the
> starting structure is OK?
>
> Hope this helps,
>
> Bruno
>
>
> On 18/08/16 15:53, ATUL KUMAR wrote:
> > Dear Urers,
> > I am using antechamber for generating atomic charges and parameters for a
> > ligand(Net charge is -4) molecules by the following command:
> >
> > antechamber -i Mol_red5.pdb -fi pdb -o Mol_red5.mol2 -fo mol2 -c bcc -s 2
> > -nc -4
> >
> > after funning this i am getting following error message:
> >
> > Running: /home/atul_jaiswal/AMBER16/amber16/bin/bondtype -j full -i
> > ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
> >
> > Running: /home/atul_jaiswal/AMBER16/amber16/bin/atomtype -i
> > ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
> > Total number of electrons: 422; net charge: -4
> >
> > Running: /home/atul_jaiswal/AMBER16/amber16/bin/sqm -O -i sqm.in -o
> sqm.out
> > Error: cannot run "/home/atul_jaiswal/AMBER16/amber16/bin/sqm -O -i
> sqm.in
> > -o sqm.out" of bcc() in charge.c properly, exit
> >
> > Please help me out with this.
> >
> > *Atul Kuamr jaiswal*
> > Research Scholar
> > School of Computational and Integrative Sciences
> > Centre for Computational Biology and Bioinformatics (CCBB)
> > JNU,New Delhi
> > India.
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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>
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Received on Thu Aug 18 2016 - 13:00:03 PDT
