Dear amberists
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?
best regards.
Z. Khatti, Ph.D student of Physical Chemistry,
Department of Chemistry, Iran University of Science & Technology,Tehran, Iran
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Received on Wed Jan 08 2014 - 03:00:03 PST
