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normal Bencene liquid vapor interface

  • panzu
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10 years 6 months ago #2295 by panzu
Bencene liquid vapor interface was created by panzu
Hello all users,

I am trying to calculate the surface tension between liquid Bencen and its vapor. My question is how I can make that interface. Thank in advance,


Sergio

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10 years 6 months ago #2296 by djurre
Replied by djurre on topic Bencene liquid vapor interface
Is your question how you can create a .gro file with bencen (Benzene?) and a benzene fapor phase? In that case: 1) use the molmake.py script (which you can find on this webpage) to create a .gro file for a single benzene molecule. 2)Use a gromacs tool (e.g. genbox) to create a box with many molecules. 3) Simulate the box to relax the volume of the system. 4) In the .gro file, double the Z-dimension. 5) Simulate with semi-isotropic pressure coupling and compressibility in the Z-dimension = 0.

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10 years 6 months ago #2299 by panzu
Replied by panzu on topic Bencene liquid vapor interface
I will try so. Thanks a lot!

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