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
