Water Box Shrinks

From: Ching Wong (wongcw_at_TITAN.SFASU.EDU)
Date: Fri Nov 25 2005 - 19:10:46 CST

Hi. My system is around 350aa with a 10A water layer in a box.
My question is: the box shrinked during waterMD(20ps), but regained its
shape during heating and equilibrium. What is the reason?
I had a previous run of the same thing, except that this time I fixed
the distance of Na ions further away from the catalytic site (very
negative site). The box in the previous one was always in shape, never
"deformed". And it seems to me that the area without Na slowly depleted
of water and the box not longer looked rectangular.
Could anyone help me out to reason why?
Or let me know if there is anything wrong with my MD?
Thank you :)



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