[gmx-users] Umbrella Pulling

Steven Neumann s.neumann08 at gmail.com
Mon Feb 13 10:34:25 CET 2012

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,

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