Thank you Monica for the response.
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.
Madhu
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Received on Wed Aug 21 2013 - 00:00:03 PDT
