[AMBER] Problem in running antechamber.Unable to achieve self consistency to the tolerances specified

From: devawati dutta <devawatidutta.gmail.com>
Date: Wed, 24 Jul 2013 13:55:36 +0530

Hi
I am a regular user of Amber biomolecular simulation program. I have
amber11 and Ambertools1.5 installed. I am facing problem for running
Antechamber for a ligand. So therfore I am unable to get its topology and
coordinate file. Whenever I am running antechamber for my ligand the error
is " Error: cannot run "/home/devawati/amber11/bin/sqm -O -i sqm.in -o
sqm.out" of bcc() in charge.c properly, exit". By seeing the sqm.out file
the problem is " QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1466E+07 DeltaE = 0.1137E-09 DeltaP = 0.3786E-13
QMMM: Smallest DeltaE = 0.1137E-09 DeltaP = 0.3189E-07 Step = 3"
There is one _OCH3 in my ligand. If i modify it with -OH or delete the
-OCH3, i am able to run antechamber successfully for the modified ligands.
Kindly help me to solve the problem. I have made many trials and error by
modifying the ligand, but for my original ligand file I am unsuccessful for
running antechamber. I will be grateful to you. I am attaching the ligand
files.


-- 
*With Regards,
**Devawati Dutta
MSc,MTech
Research Scholar
Cancer Biology and Inflammatory Diseases
**CSIR-**Indian Institute of Chemical Biology
Kolkata-32.*




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Received on Wed Jul 24 2013 - 01:30:04 PDT
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