[AMBER] antechamber error

From: Chang Woon Jang <changwoonjang.yahoo.com>
Date: Wed, 27 Feb 2019 17:38:14 +0000 (UTC)

Dear Amber Users,

I have recently installed Ambertool 18. I try to calculate bcc charge using antechamber but I had an error when I use more than about 60 atoms.

For less than 50 atoms, it works properly. In the previous version, I have used Ambertools 12 up to 14 or 15. For those versions, it worked even more than 100 atoms.

I used the following command.

antechamber -i foo.pdb -fi pdb -o foo.mol2 -fo mol2 -c bcc -nc 0 -py y

The error message in sqm.out is like

QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.1064E+07 DeltaE = 0.1040E-09 DeltaP = 0.3242E-13
QMMM: Smallest DeltaE = -0.2603E-10 DeltaP = 0.8639E-07 Step = 5

Did I miss something in command line? How can I increase more than 1000 steps?

Thank you.

Best regads,
Changwoon Jang

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Received on Wed Feb 27 2019 - 10:00:03 PST
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