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: ERROR!
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
