Dear gmx users: I got a problem that I could not invoke hamiltonian replica exchange in version 4.6.3. I've different lambda value for each replica ( free_energy = yes; init-lambda = 0.X .... ) however I got error "the properties of the 4 systems arre all the same..." I've tried the method suggested in https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2013-August/083425.html , however after add fep-lambdas = 0.X I still get same error. I'm checking src/kernel/repl_ex.c and found if my systems are assigned as hamiltonian replica exchange, it should report "Replica exchange in lambda" to log file ( aroundl299), and in my log file it has "Replica exchange in temperature" so it shows I failed at invoke hamiltonian replica exchange. I just wonder would any one like to tell me how to invoke hamiltonian replica exchange in 4.6.3? Yhank you! Yours Guang -- Gromacs Users mailing list
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