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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