4.5.7 does not support Hamiltonian exchange. It says all properties are the same, because all the temperatures and pressures are the same -- it won't switch the umbrellas.
On Wed, Jul 17, 2013 at 3:30 PM, Parisa <akhshi...@gmail.com> wrote: > Hi Michael, > > I think that this is an issue with the gromacs version I am using (4.6.1). I > switched to 4.5.7 and now, I get the error: > > Fatal error: > The properties of the ... systems are all the same, there is nothing to > exchange > > I don't understand what I am missing here. I suppose if I have 3 replicas to > fix a molecule at positions 1.0 and 2.0 and 3.0 while the force constant is > being exchanged between them in a range of 300 to 200, I can define 3 mdp > files as below: > > For replica 1 at position 1.0: > > pull_group0 = POPC > pull_weights0 = > pull_pbcatom0 = 0 > pull_group1 = DNA > pull_weights1 = > pull_pbcatom1 = 0 > pull_vec1 = 0.0 0.0 0.0 > pull_init1 = 0.0 0.0 1.0 > pull_rate1 = 0 > pull_k1 = 300 > pull_kB1 = 200 > free_energy = yes > restraint-lambdas = 1.0 0.5 0.0 > init-lambda-state = 0 > nstdhdl = 10 > > For replica 2 at position 2.0: > > pull_group0 = POPC > pull_weights0 = > pull_pbcatom0 = 0 > pull_group1 = DNA > pull_weights1 = > pull_pbcatom1 = 0 > pull_vec1 = 0.0 0.0 0.0 > pull_init1 = 0.0 0.0 2.0 > pull_rate1 = 0 > pull_k1 = 300 > pull_kB1 = 200 > free_energy = yes > restraint-lambdas = 1.0 0.5 0.0 > init-lambda-state = 1 > nstdhdl = 10 > > For replica 3 at position 3.0: > > pull_group0 = POPC > pull_weights0 = > pull_pbcatom0 = 0 > pull_group1 = DNA > pull_weights1 = > pull_pbcatom1 = 0 > pull_vec1 = 0.0 0.0 0.0 > pull_init1 = 0.0 0.0 3.0 > pull_rate1 = 0 > pull_k1 = 300 > pull_kB1 = 200 > free_energy = yes > restraint-lambdas = 1.0 0.5 0.0 > init-lambda-state = 2 > nstdhdl = 10 > > Could you please comment if I am missing something here? Unfortunately, > there is not much about this posted before. > > Many thanks, > > Parisa > > > > > > > > > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/window-exchange-umbrella-sampling-tp5009894p5009947.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
