Dear Anupam,
I would carefully check the conformation obtained after geometry
optimization...
ADP-ribose is multiply charged...
I would not run a job for this whole molecule, but for two elementary
building blocks as implemented in R.E.D. Server Dev.
See also in REDDB:
http://q4md-forcefieldtools.org/REDDB/projects/F-90/
see also the script
http://q4md-forcefieldtools.org/REDDB/projects/F-90/Script1.ff
regards, Francois
> I am using antechamber in AMBER to calculate point charges of
> ADP-ribose and make a mol2 file for it. However, I keep getting this
> error:
>
> Error: cannot run "/usr/local/amber12/bin/sqm -O -i sqm.in -o
> sqm.out" of bcc() in charge.c properly, exit
>
> and the sqm.out reports as follows:
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1469E+07 DeltaE = 0.3107E+00 DeltaP = 0.4433E-01
> QMMM: Smallest DeltaE = -0.4193E-03 DeltaP = 0.6142E-02 Step = 453
>
> I have been struggling with this for sometime now. Can you tell me
> what is it that I am doing wrong? Do I need to upgrade from Amber 12
> to 14?
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Received on Sat Dec 06 2014 - 05:30:02 PST
