Re: [gmx-users] pulling of a metal

2011-04-13 Thread Justin A. Lemkul
Jon Mujika wrote: Dear all, I am trying to pull a metal out of the protein binding pocket following a cavity in the protein structure. I followed the tutorial, but I find few problems: 1) When the metal leaves the binding pocket, some ligands "follow" the metal, even that I restrained th

[gmx-users] pulling of a metal

2011-04-13 Thread Jon Mujika
Dear all, I am trying to pull a metal out of the protein binding pocket following a cavity in the protein structure. I followed the tutorial, but I find few problems: 1) When the metal leaves the binding pocket, some ligands "follow" the metal, even that I restrained the position of protein atom