[gmx-developers] re: Energy and Foreign Lambdas and Hamiltonian Replica

[Berk Hess]

Hi,

I have implemented replica exchange for the free-energy lambda in the 
CVS head branch,
based on linear extrapolation of dV/dlambda (not foreign lambda energies).
I haven't tested it though.
Please tell me if it works or not.

Berk.

servaas michielssens wrote:

> Thanks, for your fast reply and for the code.
> I had a look in the code but I can't find the swapping probability for 
> hamiltonian replica exchange. I expected this in repl_ex.c but I can't 
> find anything like it. I could not locate another function in md.c or 
> mdrun.c to do the hamiltonion replica exchange. Could you help me al 
> little further here were to look?
>  
>  
>  
> thanks!
>  
> servaas