[gmx-users] How invoke hamiltonian replica exchange in 4.6.3

jia jia jzg579 at gmail.com
Wed Aug 20 23:28:41 CEST 2014

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
, 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!

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