On 17/08/2012 11:46 AM, Justin Lemkul wrote:


On 8/16/12 9:43 PM, Jianguo Li wrote:
What I think is that anisotropic coupling may be faster in equilibrium. Suppose the protein is quite different in x and y dimensions, after insertion, I think it is faster to get equilibrium the box length separately. I agree with you that semi-isotropic coupling in the first step can also do the job, but I expect it
may take longer time to reach equilibrium.


What I generally see is basically the opposite. Using anisotropic pressure coupling leads to a steady change in box dimensions, but this is not the case with semiisotropic coupling. It depends, I suppose, on how one produces the membrane protein system - adequate deletion of lipids can accommodate for a protein of any shape without affecting box vectors.

Or depends on the force field or lipid?

Mark
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