[gmx-users] replica exchange

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Nov 10 09:20:45 CET 2005

Hi Rob,

no, you can't combine them together since each of them has different
Boltzmann weighting factor. I think that these papers to can help you to
understand more details:

Chem. Phys. Let. 1999, 314:141
Stat. Sci. 1992, 7:473
Biopolymers 2001, 60:96

and these papers are more about REMD using GROMACS:

Proteins, 2005, 60: 485



Hope this helps.


> hello GMX'ers,
> I am trying to intuitively understand the outputs from RE. Can we treat each
> of the runs as seperate runs even if they are dependant on each other? More
> specifically, given md0, md1 runs, is it correct to combine them together
> and hence combining the statistical powers given by each runs? Or we should
> only look at 1 of these runs? thank you very much.
> Rob
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