[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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