Re: [gmx-users] Pulling a ligand out of protein cavity

Thanks for you prompt reply - I'll try that and post back. -SA On Tue, May 31, 2011 at 4:46 PM, Justin A. Lemkul wrote: > > > Shay Teaching wrote: > >> Dear gromacs users, >> >> I am trying to pull a ligand out of a cavity of a membrane protein (along >> the Z axis). >> Problem is, that with eve

Re: [gmx-users] Pulling a ligand out of protein cavity

Shay Teaching wrote: Dear gromacs users, I am trying to pull a ligand out of a cavity of a membrane protein (along the Z axis). Problem is, that with every pull settings I have tried the ligand gets "stuck" on the protein's center of mass. How can I make it go all the was to the bulk water?