[gmx-users] stochastic dynamics and barostat in Gromacs

[Argyrios Karatrantos]

Hi all, 
I want to simulate a polyelectrolyte chain with its counterions in solution  in NPT ensemble. 
it is well known that for such a system stochastic dynamics is usually used (Langevin thermostat). 
However what's the best choice for the barostat in Gromacs for such a system (Berendsen or Parinello-Rahman)? 


      ____________________________________________________________________________________
Be a better friend, newshound, and 
know-it-all with Yahoo! Mobile.  Try it now.  http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ