[gmx-users] How to prevent box shrinking incessantly at x and y when doing membrane simulation using semiisotropic couple type?

Christopher Neale chris.neale at mail.utoronto.ca
Sat Jun 2 16:52:20 CEST 2012

I suspect that you can find an equation to relate the surface tension to the ratio of the pressure along z to the pressure along xy that is required to maintain the unit cell of a semi-isotropic simulation approximately constant when you use the same compressibility in all dimensions.

You might even find an equation that was based on the rate of unit cell deformation when applying the same pressure in all dimensions. Since this is a non-equilibrium simulation you may need to run many of them to get an average rate.

Alternatively, you might consider simulating a spherical glob of decane in a water bath and finding equations that relate the aspherocity to the surface tension.

If I were you, I'd look into physics textbooks to find some relation like this that you can use.

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