Does rmsd is the judge of system equilibrium in all conditions?

From: cong chen (
Date: Mon Nov 19 2007 - 06:08:12 CST

Dear all,
      I have learned that rmsd is a judge of system equilibrium. If rmsd is not changed, then the system should be in equilibrium state. However, when I do
  a simulation with an ice box and NPT ensemble, the rmsd is changing even after 500ps. The total energy, average temperature, volume and average pressure are all oscillating in a reasonable way and their average values are indeed the targets. Does this shows that the syetem is in equilibrium state? If it does, why the rmsd curve continues changing? If it doesn't, what's the criteria(s) of equilibrium? I am quite puzzled, I would be grateful if someone could give me some advice.

Best Regards!
Cong Chen
Cong Chen, Ph. D. Student
Department of Energy and Power Engineering,DaLian University of Technology
Road LingGong 2#, Dalian 116024, P. R. China


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