[gmx-users] NPT REMD

양창원 (Changwon Yang) sht_ycw79 at pusan.ac.kr
Mon Nov 30 08:51:26 CET 2009

Hello everyone, I'm trying to perform REMD simulation at NPT emsemble.
Here I have some question.

1) Using parrinello-rahman pressure coupling, REMD simulation is unstable at high temperature.
  (highest temperature ~400K). 
2)  Using berendsen T-coupling and P-coupling scheme..(tau_t = 0.1ps, tau_p = 1ps)
    Simulation is stable..but Berendsen thermostat gives incorrect kinetic distribution. 
    Can I use v-rescaling thermostat with berendsen barostat  ?

Thanks a lot in advance..


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