[gmx-users] Re: Hamiltonian replica exchange umbrella sampling with gmx 4.6

[Joakim Jämbeck]

Dear Michael,

Thank you for your reply.

Yes, it is relatively clear now. Will try to play around with this later today.

Best,
Joakim


> Date: Thu, 7 Mar 2013 08:55:31 -0500
> From: Michael Shirts <mrshirts at gmail.com>
> Subject: Re: [gmx-users] Hamiltonian replica exchange umbrella
> 	sampling with	gmx 4.6
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> 
> Hi, Joakim-
> 
> Hamiltonian exchange only should work if there is a lambda coupling
> parameter that defines the potential at each state.  You need to
> define your pulling potential so that the coupling-lambda parameter
> can be used to define the different pulling location centers along
> your trajectory.  Does this make it clearer?