On Tue, Feb 07, 2023, Nishad Ankita Rudal via AMBER wrote:
>I am attaching the output file of the above input job as the error is the
>same after the suggested solution,
>please look into it and recommend the required changes in input file
Here is what I see in your QUICK.out file, where the gradients are reported:
ANALYTICAL GRADIENT:
----------------------------------------
COORDINATE XYZ GRADIENT
----------------------------------------
1X 1.0255502920 419.0905558735
1Y -4.5421575930 **************
1Z 2.9932521263 **************
2X 1.2658089602 -0.2363769750
2Y -4.1212666973 -3.7143568460
2Z 3.8793823584 4.9401478377
3X 1.8041639816 39.6743433634
3Y -4.1985282703 31.5747854305
3Z 1.7857772365 **************
All those "*****" are making it impossible for the code to transfer these
back to the MM code. Avoiding the file-based interface might solve this
particular problem, but having enormous gradients would still lead to
problems.
Are you sure your initial structure has no problems? Has the MM energy been
optimized (before trying to add QMMM?) If you visualize the structure and
carefully examine the QM region, can you spot any potential problems?
It doesn't look like you need changes in the input file; rather, it seems
most likely that you need changes in the input structure.
....dac
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Received on Mon Feb 06 2023 - 14:30:03 PST
