I want to optimize an enzyme in the presence of a metal ion. I started the optimization for the system in the ground state with DFT (B3LYP) method using 6-31G(d) basis set. But, this gave an error

Error parsing secondary structure:
 QPErr --- A syntax error was detected in the input line.
  1 3 1.0 2 1.0 4 1.0 5 1.0

And, I have no idea on this. So can anyone please help me to solve this?

  • 4
    $\begingroup$ I vaguely guess that this may be due to an incorrect number of blank lines somewhere in your input file. It would be much easier to answer your question if you can upload your input file on e.g. Google drive and share a link here. $\endgroup$
    – wzkchem5
    Nov 12, 2022 at 7:03
  • 4
    $\begingroup$ Can you include the input so we can see the error? $\endgroup$ Nov 12, 2022 at 13:58
  • 1
    $\begingroup$ (just a guess) I assume it is a QMMM calculation, and it seems you have some syntax error in the MM part geometry definition. $\endgroup$
    – Greg
    Nov 14, 2022 at 2:49


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