[gmx-users] Replica exchange temp. distribution

sarbani chattopadhyay sarbani_c84 at rediffmail.com
Wed Nov 19 11:17:52 CET 2008

     I do understand that reducing the number of replicas will limit my temperature space, 
but gromacs 3.3.2 can run 1 replica per node. Thus having 4 nodes , I can have only 4 
replicas. Thus in case I want to span a temperature space of 313K to 333K using only 4 
replicas, is there any possible method by which I can choose 4 optimal temperature values, 
maintaining a decent exchange-probability value?  

Thanks in advance,

On Wed, 19 Nov 2008 Mark Abraham wrote :
>sarbani chattopadhyay wrote:
>>  Hi everyone,
>>                   I will like to do Replica exchange simulation on a peptide. We have a single
>>machine with 4 cpus and the gromacs3.3.2 is installed.
>>Thus I will be able to select only 4 temperature values. I came across the  "T-REMD" 
>>for temperature distributions . However over a high range of temperature there are more 
>>4, values given in the optimal tempearture distribution as obtained as an output from 
the "T-
>>REMD" calculator. How to choose the best possible 4 temperature values.
>Using explicit solvent with a low number of replicas will severely limit the temperature 
space you can span while achieving exchanges in accessible simulation times. See http://
dx.doi.org/10.1021/ct800016r and references therein.
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