[gmx-developers] Implementing Replica Exchange

[Senthil Kandasamy]

Hi Developers,

I am interested in doing some replica exchange md simulations 
of  lipid/peptide systems.
How easy or difficult do you think will it be to implement it in GROMACS?
I would probably have 8 replicas, each at  a different temperature, 
exchanging configurations for enhanced sampling.
Ideally, there would be one replica per processor, with communication 
between processors happening every n (
~100) steps, to attempt exchanges.
So communication is rather limited and it should not affect the efficiency.
I know of people who do REMD using both CHARMM and AMBER.
So I guess implementing it in GROMACS should not be THAT difficult.
Any ideas? If the developers think that it is not that difficult, I can 
devote most of my time to doing this.
Or else, I will just switch to AMBER for this particular problem, I think. 
(sigh!!)