On Mon, Mar 11, 2019, Michael Shokhen wrote:
>
>The reason presented in the sqm.out file was that QM sqm software cannot achieve SCF conversion after maximum 1000 steps:
>
>
>QMMM: ERROR!
>QMMM: Unable to achieve self consistency to the tolerances specified
>QMMM: No convergence in SCF after 1000 steps.
>QMMM: E = -0.2315E+07 DeltaE = 0.3983E+02 DeltaP = 0.2160E+00
>QMMM: Smallest DeltaE = -0.3798E-01 DeltaP = 0.4546E+00 Step = 895
Please see note 6 on p. 287 of the Amber 2018 Reference Manual for
suggestions about SCF convergence. Setting ndiis_attempts is often very
useful.
>The solution for
>my task in frames of antechamber could be a possibility to add to the
>command line a parameter that explicitly sets the SCF number like 2000 or
>more (depending of the task feature).
The "-ek" flag in antechamber allows you to tune parameters related to
SCF convergence or MDIIS (etc.) on the command line. See the note cited
above.
...good luck....dac
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Received on Mon Mar 11 2019 - 08:00:03 PDT
