On Tue, Aug 20, 2013, madhu malar wrote:
>
> I tried running Antechamber for generating the parameters for PLP-L Histidinal Phosphate. I got the error mssg as
> "sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit".
>
> Inside sqm.out, I found this mssg
> "QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.6878E+06 DeltaE = 0.4388E+00 DeltaP = 0.3808E-01
> QMMM: Smallest DeltaE = 0.6336E-02 DeltaP = 0.3678E-01 Step = 76
>
> How could I fix this error? Thanks in advance for any suggestions.
Please see Note 6 in Section 5.2 of the AmberTools manual.
...dac
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Received on Wed Aug 21 2013 - 06:30:02 PDT
