[gmx-users] replica exchange

Xavier Periole x.periole at rug.nl
Fri Nov 4 10:44:06 CET 2005

rob yang wrote:

> More questions. Thank you all for helping me along.
> 1) I've been doing NPT REMD. Just outta curiocity, can you do NVT 
> using gromacs?
> 2) I've only been able to observe swaps by neighbouring runs.  Is it 
> possible at all for non-adjacent runs to swap if their energy is close 
> enough? The reason why I am asking is because I am playing with the 
> spacing and hence minimal number of parallel runs I need for my system.

I think this possible in version of Walter and Luca (in Calgary) running 
But only with a NVT ensemble.


 Xavier Periole - Ph.D.

 Dept. of Biophysical Chemistry / MD Group   
 Univ. of Groningen
 Nijenborgh 4
 9747 AG Groningen
 The Netherlands
 Tel: +31-503634329
 Fax: +31-503634800
 email: x.periole at rug.nl
 web-page: http://md.chem.rug.nl/~periole

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