[gmx-users] Re: Non-equilibraium MD: simulating a moving

Hu Zhongqiao zhongqiao_hu at nus.edu.sg
Tue Mar 24 03:32:05 CET 2009

I am not sure if it works. You can try to put your system into two
frozen layers which will exert a resisting force on the wall. You still
need to put an acceleration on the wall. But after a steady state is
reached, you will see the wall will move approximately at a constant


Best wishes,





>Hi and thank you! This cleared the situation. I didn't care about
comm-mode but only set comm-grps...


>And let me one more question. Is there any possibility to define a
constant velocity of my rigid wall, not an acceleration?




>>Hi, have you set comm-mode = None? If no, you can set it and try



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