Water/Hexane 2 Solvent Box

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Water/Hexane 2 Solvent Box

JHeinz
I have been trying to figure out how to create a 2 solvent box that has a mixture of water and hexane (I want to add a surfactant to it later and record the intermolecular energy). I have successfully made a water box and a hexane box seperately, but no matter how I try to combine the two, the system breaks down and blows up.

I have tried creating a crystal that contains both molecules, but the program cant seem to generate the correct density and spacing required for the periodic box to work. I have also tried adding both of my solvent boxes on top of each other (or close to) and removing clashes/optimizing the system, but this also fails.

Any other ideas?
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Re: Water/Hexane 2 Solvent Box

JHeinz
Also, once I create the hexane solvent box by building a crystal and setting a boundary condition, the hexane becomes rigid and is not allowed to rotate on its bonds.
Al
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Re: Water/Hexane 2 Solvent Box

Al
JHeinz wrote
Also, once I create the hexane solvent box by building a crystal and setting a boundary condition, the hexane becomes rigid and is not allowed to rotate on its bonds.
First of all, program sets the correct periodic boundary conditions only in the simplest cases.
It should therefore be always check whether it is established and what value.

If you use Crystal Builder, the PBC is not set automatically. You have to set it by additional instruction.

Regarding rigidity of hexane. Maybe you have too little volume and, as a consequence, a huge pressure? Check the pressure.