[gmx-users] REMD simulation

XAvier Periole x.periole at rug.nl
Mon Nov 19 18:01:54 CET 2012

Well either you use more replicas or you reduce the temperature  
range ...
There is no way around!

On Nov 19, 2012, at 5:54 PM, Kenny Bravo Rodriguez wrote:

> Dear All,
> i am trying to performed REMD simulations using Gromacs.
> My question is concerning the temperature distribution and the  
> number of replica.
> I need to run 24 replicas of my system with a temperature range of  
> 290-400 K. How can I select the temperatures values for each replica?
> I tried the server http://folding.bmc.uu.se/remd/index.php but for  
> my system it gives 50 replicas. If i try to take 24 evenly spaced  
> values from the obtained list of temperature then
> the replicas do not exchange at all.
> I am using Gromacs 4.5.5 and my system has 6862 water molecules and  
> 535 atoms for the solute.
> Thanks in advanced
> Kenny
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