[gmx-users] stochastic dynamics and barostat in Gromacs

Argyrios Karatrantos argyriosk at yahoo.com
Mon May 5 20:46:02 CEST 2008


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)? 


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