[gmx-users] Umbrella Pulling

[Steven Neumann]

Dear Gmx Users,

Is it always required to restrained positions of the protein while pulling
your ligand? My system is made of 10 ligands attached to my protein
surface. I am pulling one of them.
I have just seen trajectory of pulling my ligand without restraining
positions of protein and 9 remaining ligands. My ligand while pulling also
pulled the protein with itself (for 1 nm distance) and then splited. Is is
this approach more reliable?

Thank you,

Steven
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