Cons Qty is still increasing

ning.zh... at ning.zh... at
Wed Aug 12 08:24:15 UTC 2015

Hi Samuel,

Thanks for your answers. I have checked the trajectory. I find that the 
structure of WO3(H2O)3 in all the simulation time (up to 70 ps) keeps the 
octahedral configuration. However, the Cons Qty is still increasing as 
shown in figure above. What does it happen?

I have a question: if the system has reached equilibrium, how could the 
curve of Cons Qty VS simulation time change?

Furthermore, I found that all the cons qty vs simulation time is still 
increasing in all my simulation system. It is confusing.


在 2015年8月10日星期一 UTC+8下午6:55:04,Samuel Andermatt写道:
> Well, could it be that the system still has not reached equilibrium? Do 
> you see what is still changing when you look at the geometry? I know the 
> simulation has run a long time, but I think the changes in the Cons QTY 
> should somehow be visible in the geometry.
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