On Wed, Feb 27, 2019, Chang Woon Jang wrote:
>
>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
Please see note 6 on p. 287 of the Amber 2018 Reference Manual for some
initial suggestions on improving convegence. In particular, setting
ndiis_attempts to 700 (as suggested there) is often very helpful.
...good luck...dac
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Received on Wed Feb 27 2019 - 11:30:03 PST
