[gmx-users] Pressure Coupling
georgea at ece.ubc.ca
Tue May 1 05:16:07 CEST 2007
I want to fix the pressure during the simulation so I use pressure
coupling. I set the reference potential to 1 (the unit is bar as the
manual says). Nevertheless, the log file shows much higher pressures
(can reach the order of 1e+03 and again it seems the unit is bar).
Moreover, it fluctuates alot, both for Berendsen and Parrinello-Rahman
coupling. Can anybody help me to identify the reason?
Thank you very much,
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