[gmx-users] Pulling - ligand outside the box

Steven Neumann s.neumann08 at gmail.com
Fri Jun 8 12:35:23 CEST 2012

Dear Gmx Users,

I pulled my ligand away from the protein and I found out that after getting
rid of PBC (trjconv -pbc whole) my ligand goes outside the box? Is it fine
or should I increase my box as I want to run umbrella sampling?


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