there is an error occur during sqm.out and after that mol2 files could not generated.
antechamber -i sustiva_new.pdb -fi pdb -o
sustiva.mol2 -fo mol2 -c bcc -s 2
the following error occured during this process
Error: cannot run "/home/comsats/Desktop/Softwares/amber14//bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
and the sqm.out is generating the following error
RESULTS
--------------------------------------------------------------------------------
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.3142E+07 DeltaE = -0.2242E-09 DeltaP = 0.4663E-13
QMMM: Smallest DeltaE = 0.1869E-09 DeltaP = 0.2397E-06 Step = 3
how can i fix this problem ?
my sqm.in have these values
Run semi-empirical minimization
&qmmm
qm_theory='AM1', grms_tol=0.0002,
tight_p_conv=1, scfconv=1.d-10, qmcharge=0,
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Received on Sun Nov 22 2015 - 22:00:04 PST
