Hello everyone
I am trying to find some documentation to help me set up a distance based restraint between an NH2 group in my receptor and a C=O group in my ligand.
I basically wanted to keep the "potential Hbonding" interaction weakly restrained during 10-20ns of equilibration.
Do you think if I used ntr=1 and restraintmask on the LIG alone I would be able to in a way achieve the same task? My receptor backbone is restrained during first 2 cycles of equilibration
Thanks
Debarati
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Received on Thu Apr 04 2024 - 16:30:02 PDT
