Hi Ayesha,
It looks like the minimizer got very close. Sometimes it just doesn't quite make it to the tolerances needed.
You can try mimizing things separately with sqm (outside of antechamber) with scfconv=1.d-8. Then take the final structure from that and use it for your input to antechamber.
Alternatively update to AmberTools15 which has loosened the default antechamber SQM convergence criteria slightly and in your case the SCF should then converge.
All the best
Ross
> On Nov 22, 2015, at 21:32, Ayesha Kanwal <ayesha_comsian.hotmail.com> wrote:
>
> there is an error occur during sqm.out and after that mol2 files could not generated.
> antechamber -i sustiva_new.pdb -fi pdb -o
> sustiva.mol2 -fo mol2 -c bcc -s 2
> the following error occured during this process
> Error: cannot run "/home/comsats/Desktop/Softwares/amber14//bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
> and the sqm.out is generating the following error
>
> RESULTS
> --------------------------------------------------------------------------------
>
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.3142E+07 DeltaE = -0.2242E-09 DeltaP = 0.4663E-13
> QMMM: Smallest DeltaE = 0.1869E-09 DeltaP = 0.2397E-06 Step = 3
>
> how can i fix this problem ?
> my sqm.in have these values
>
> Run semi-empirical minimization
> &qmmm
> qm_theory='AM1', grms_tol=0.0002,
> tight_p_conv=1, scfconv=1.d-10, qmcharge=0,
>
>
>
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Received on Sun Nov 22 2015 - 22:00:05 PST
