Dear amberists
I used gasteiger charge method for antechamber running that have many
approximation. Since AM1-BCC method was used, I get an error and
properly exit. I don't know why? I get this error in terminal...
Running: /home/khatti/amber12/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run
"/home/khatti/amber12/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
error in sqm.out...
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
Z. Khatti, Ph.D student of Physical Chemistry,
Department of Chemistry, Iran University of Science & Technology,Tehran, Iran
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Received on Sat Jan 04 2014 - 07:00:04 PST
