On Sun, Jan 05, 2025, Kankana Bhattacharjee via AMBER wrote:
>
>I have modified the qmmm.in file based on your instructions. But, still
>getting the same error. I am attaching my qmmm.in file herewith. Kindly
>give me some suggestions.
Have you tried putting a title card before the &cntrl namelist? That looks
to me like it will fix your problem.
In general, don't be afraid to experiment. When something goes wrong,
compare carefully your input with a simpler input that has worked in the
past.
Also, look in the test folder for examples, which will show you both inputs
and outputs. In this case, there are examples under
$AMBERHOME/test/qmmm_Quick that you can compare with what you are trying to
do. The examples there are fairly extensively commented, to help you see
what each input is trying to do.
....good luck...dac
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Received on Sat Jan 04 2025 - 21:00:02 PST
