[gmx-users] How invoke hamiltonian replica exchange in 4.6.3
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
I just wonder would any one like to tell me how to invoke hamiltonian
replica exchange in 4.6.3?
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