[gmx-users] How invoke hamiltonian replica exchange in 4.6.5

[Mark Abraham]

Are your temperatures the same in each replica?

Mark


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
>
> 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 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!
> Yours
> Guang
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