Dear Amber users,
I am doing a QM/MM MD simulation with DFT
level of theory. My ligand is a zwitter ionic ligand present in a protein.
Now during the simulation the ligand in active site is not retaining it's
zwitter ionic state but becomes some neutral one like NH2 and COOH. How to
solve the problem, please help me.
With warm regards,
Soumyajit Karmakar
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Received on Wed Mar 16 2022 - 04:00:03 PDT
