On Wed, Jan 08, 2014, Zahra Khatti wrote:
>
> I got an error when I run sqm in antechamber
> Error: cannot run "/home/user/amber12/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.2723E+07 DeltaE = -0.1077E+02 DeltaP = 0.7669E-01
> QMMM: Smallest DeltaE = -0.2491E-02 DeltaP = 0.4294E-01 Step = 513
>
> Then I changed commands as follow:
> $AMBERHOME/bin/antechamber -fi pdb -fo mol2 -i filename.pdb -o filename.mol2 -c bcc -s 2 -ek "grms_tol=0.002 tight_p_conv=0 scfconv=1.d-8
>
> but I got the same error as follow:
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.2685E+07 DeltaE = -0.7953E+00 DeltaP = 0.6457E-02
> QMMM: Smallest DeltaE = -0.1441E-02 DeltaP = 0.2780E-02 Step = 614
>
> also the pdb file was checked by ACDOCTOR without error,so How can I run this method charge?
How many atoms are in your molecule? A lot depends on the size of the
molecule and on its geometry -- it can be hard to get SCF convergence on a bad
geometry.
One alternative that sometimes works is to geometry optimze in AM1 using a
separate program (like Gaussian), and then use that optimized geometry as
input to antechamber.
If you have a very big molecule, you might need to split it into parts.
...good luck...dac
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Received on Wed Jan 08 2014 - 05:30:03 PST
