Hello,
I want to calculate binding energy by using QM/MM-GB/SA method. I use the following script
Sample input file for QM/MMGBSA
&general
startframe=1, endframe=2, interval=2,
ifqnt=1, qmcharge=0,
qm_residues=¡±3,62,65,90,92,94,104,117,119,128,138,140,195-198,204,206,259¡±,
qm_theory=¡±HF¡±
/
&gb
igb=5, saltcon=0.100,
/
But the error "InputError: Unknown variable ifqnt in &general Enter `MMPBSA.py --help` for help" appered. In the AmberTools13 handbook, the ifqnt is the switch for qm/mm and mm.
Please help me! Thank you very much!
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Received on Tue Dec 23 2014 - 18:30:02 PST
