[gmx-users] T-WHAM for replica

Hello everyone, Does anyone have a script to do T-WHAM analysis of replica exchange trajectories? Any help would be great! Thanks, Andrea ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please

Re: [gmx-users] cvs version and position restraints...

Thanks Berk, yes, it was an older version. And I did have separate pme nodes when posre was working. So now I'm trying out the new CVS version. Andrea On Jul 21, 2008, at 1:53 PM, Berk Hess wrote: Hi, There was a bug with PME and position restraints in the CVS version, but that has been

[gmx-users] cvs version and position restraints...

Hi everyone, I have a small DNA duplex in a dodecahedron box. Amber forcefield. Spce water. I have position restraints defined for the whole duplex in my topology. I'm running exactly the same input script on 2, 4 and on 12 cpus. The one with 12 produces a trajectory in which it is quite clear