[gmx-developers] Implementing Replica Exchange
senthilk at engin.umich.edu
Fri Sep 19 23:07:42 CEST 2003
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.
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