[gmx-users] how many pairs are exchanged in replica exchange

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 26 01:30:06 CET 2008

sarbani chattopadhyay wrote:
> Hi,
>   I am new to Replica exchange molecular dynamics.
>     I obtained the optimal temperature distribution based on the lowest 
> and highest
> tempearture and exchange probability from the REMD caclulator , 
> available through the
> gromacs homepage.
> There were 17 temperaure values as output. I prepared 17  ".tpr" files 
> based on the
> temperatures.
> What I want to know is that at each attempted step of replica exchange, 
> how many pairs of
> replicas will be exchanged, and how this is decided?

Please read the manual section on Replica Exchange.


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