Hello,I am trying to perform MMGBSA calculations for a protein ligand complex keeping few explicit water molecules as part of the receptor.I have processed the generated trajectory with cpptraj using the closest command to keep the number of waters i need. As I can understand from the manual, I need to use the "strip_mdcrd=0" command in the following way:
######Input file for running GB&general startframe=50,endframe=20000,strip_mdcrd=0,interval=1,receptor_mask=:1-118:120-169,ligand_mask=:119,/&gb igb=8, saltcon=0.150,/######
But I keep getting this error:
InputError: Unknown variable strip_mdcrd in &general Enter `MMPBSA.py --help` for help
Do I miss something ? I tried different versions of AMBER (12,14,16) but none worked.
Regards,Marawan
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Received on Thu Jan 18 2018 - 12:30:03 PST
