Dear amber users,
I used following command for my ligand.
$AMBERHOME/bin/antechamber -i lig.pdb -fi pdb -o lig.mol2 -fo mol2 -c bcc
-s 2
But I have error:
Running: /home/linux/installation/amber/amber14/bin/sqm -O -i sqm.in -o
sqm.out
Error: cannot run "/home/linux/installation/amber/amber14/bin/sqm -O -i
sqm.in -o sqm.out" of bcc() in charge.c properly, exit
sqm.out file is as follows:
--------------------------------------------------------------------------------
RESULTS
--------------------------------------------------------------------------------
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1153E+07 DeltaE = -0.1025E-09 DeltaP = 0.2154E-13
QMMM: Smallest DeltaE = 0.6526E-10 DeltaP = 0.2265E-06 Step = 3
What is the reason of this error? How to resolve it?
Best,
Atila
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Received on Fri Aug 03 2018 - 07:30:02 PDT
