[gmx-users] How invoke hamiltonian replica exchange in 4.6.5
mark.j.abraham at gmail.com
Thu Aug 21 17:58:27 CEST 2014
Are your temperatures the same in each replica?
On Thu, Aug 21, 2014 at 4:08 PM, jia jia <jzg579 at gmail.com> wrote:
> Dear gmx users:
> I got a problem that I could not invoke hamiltonian replica exchange in
> version 4.6.5. 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 to
> hamiltonian replica exchange, it should report "Replica exchange in
> lambda" to log file ( around l299), 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 4.6.5 (or other 4.6 version)?
> Thank you!
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