[gmx-users] Justin Tutorial - Protein-Ligand

Steven Neumann s.neumann08 at gmail.com
Tue Nov 1 15:11:29 CET 2011

Dear Gmx Users, Dear Justin,

As I read in your tutorial you restrained the ligand during the
quilibration: NVT and NPT. My questions is: is it required?
Why cant we simply restrain the protein and let the ligand and water to
move around? Will there be a huge difference?

Thank you,

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