In literature, there are some bilayer simulation work apply anisotropic pressure couplings. Whereas, some use semi-anisotropic pressure couplings. Technically I know what these pressure couplings mean. But in what condition or situation should we use anisotropic and semi-anisotropic pressure couplings in the simulation? Could someone give some explanation for this?
You must think about the reality, you want to simulate/approximate. Is the system of study isotropic in real?? Isotropic boxes are e.g. boxes of pure solvent boxes. There's no reason why the box in x,y and z direction should respond to external (mechanical) force differently. The same is true about protein-in-solvent box, where the protein can rotate freely. On the other hand, when running simulation of membrane, the respond in x,y directions (i.e. the plane of the membrane) might be different that in z-direction just because the membrane is an anisotropic object, indeed.
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