Dear Sir/Madam,
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?
Many thanks,
Anupam
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Received on Fri Dec 05 2014 - 08:30:04 PST
