[AMBER] Antechamber problem with sqm

From: Hunter Brown <bassoongoon.earthlink.net>
Date: Mon, 15 Jul 2013 10:59:35 -0600 (GMT-06:00)

Hello, I am running antechamber to make a mol2 file to use to create a library and frcmod file. I get the following error:

Running: /home/Hunter/amber12/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 548; net charge: 0

Running: /home/Hunter/amber12/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/home/Hunter/amber12/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit

Checking the sqm.out file I get the following error:

QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.3382E+07 DeltaE = -0.1023E+04 DeltaP = 0.3590E+00
QMMM: Smallest DeltaE = -0.3422E+00 DeltaP = 0.3227E+00 Step = 27

Do I need to change the specified tolerances? I saw that tolerances can be increased in another archive message.

Also, in Chimera it is possible to save a mol2 file. Could I use a Chimera-produced mol2 in parmchk instead of one produced in Antechamber? My guess would be that I need to have an antechamber-produced file.

Thanks in advance. I hope that this e-mail was clear enough.


Hunter Brown
Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
University of New Mexico

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Received on Mon Jul 15 2013 - 10:00:03 PDT
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