Great -- if it doesn't seem to be working the way it should after some playing around, then submit it as a redmine issue, and I'll take a look.
On Fri, Mar 8, 2013 at 2:51 AM, Joakim Jämbeck <[email protected]> wrote: > 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 <[email protected]> >> Subject: Re: [gmx-users] Hamiltonian replica exchange umbrella >> sampling with gmx 4.6 >> To: Discussion list for GROMACS users <[email protected]> >> >> 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? > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
