[gmx-users] Replica Exchange MD ... Exchange rates

[Mark Abraham]

Carsten Baldauf wrote:
> dear gromacs-users//
> what would you think are good exchange rates between the replicas in a 
> REMD?

:-) I'm about to submit a paper partly on this topic... the short answer 
is that most people publishing REMD exchange rates have one that is a 
good deal lower. There's literature that recommends 20%, but a lot of 
people are in the 10-30% range. If you get rates that seem too low, then 
the first thought is to decrease the period between exchange attempts in 
order to increase the exchange rate per unit simulation time, but 
there's published data (e.g. from Periole & Mark, J. Chem. Phys this 
year) that indicates that there are lower limits below which this is 
ineffective.

Mark