Re: [gmx-users] Umbrella Sampling - spacing

2012-02-22 Thread Steven Neumann
Thank you! On Wed, Feb 22, 2012 at 4:08 PM, Justin A. Lemkul wrote: > > > Steven Neumann wrote: > >> Dear Gmx Users, Dear Justin, >> I run pulling of my ligand away from my protein. Then I used Justin perl >> script to extract distances for umbrella sampling windows between my ligand >> and cru

Re: [gmx-users] Umbrella Sampling - spacing

2012-02-22 Thread Justin A. Lemkul
Steven Neumann wrote: Dear Gmx Users, Dear Justin, I run pulling of my ligand away from my protein. Then I used Justin perl script to extract distances for umbrella sampling windows between my ligand and crucial residue of my protein (Isoleucine). The number of hydrogen bonds between ligan

[gmx-users] Umbrella Sampling - spacing

2012-02-22 Thread Steven Neumann
Dear Gmx Users, Dear Justin, I run pulling of my ligand away from my protein. Then I used Justin perl script to extract distances for umbrella sampling windows between my ligand and crucial residue of my protein (Isoleucine). The number of hydrogen bonds between ligand and protein during the pulli