[gmx-users] how many pairs are exchanged in replica exchange
Mark.Abraham at anu.edu.au
Wed Nov 26 01:30:06 CET 2008
sarbani chattopadhyay wrote:
> 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
> 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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