[gmx-users] RE: Isobaric - isothermal ensemble and Replica Exchange

Luca Mollica YLU at zurich.ibm.com
Wed Nov 16 18:38:50 CET 2005

GMX was use with the newest 3.3 version ..... and I got the point about 
the negligibility of pV term.
But I had not expressed properly my doubts in the previous question: 

 In an NPT simulation is the exchange probability among replicas the same 
as in NVT or does it change ? In my simulation I have 46 replica NOT 
equally spaced (from 1K to 3 K), every couple of replica exchanges 
actually, but the probability of mine has the shape of a decreasing 
exponential, and the real question is: is it normal or dos it have to be 
similar to that of a canonical REMD with all the probabilities falling in 
the same range of values ? 

If my exchange probability is fine, then, I van compute thermodynamic 
quantities ... but if it's failed I have to understang exactly what's 
going on .....

Moreover, apart from the already cited paper about  REMC isobaric - 
isothermal ensamble, I would be interested in the treatment of the theory 
and the statistical mechanics of the problem, but unfortunately the 
treniest treatement is the one of canonical distributions ... do you have 
any suggestions regardin bibliography ?

Thanx again


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