Thank you,
The issue occured at the first step when initiated a QM/MM calculation
I checked the QM file independly and found that atom 49 and 54 linked together, it is possiblely that hydrogen 54 was added automatically by sander and stickup together at the begining of QM/MM start, and abolished the calcultation.
I wonder the best solution is to modify the coordination of the inpcrd file of the protein and ligand complex or re-select
the atom of the QM part?
Thank you again.
Zhihong Xin
atom 49: 34.31999 42.58892 38.77644
atom 54: 33.93647 42.57285 39.01973
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Received on Mon Aug 03 2020 - 19:00:02 PDT
