From: Ayesha Kanwal <ayesha_comsian.hotmail.com>
Date: Mon, 23 Nov 2015 10:32:02 +0500

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


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
    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
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