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Author Topic: Cosmo solvation for 1D materials  (Read 2698 times)

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Offline Akash Ramasamy

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Cosmo solvation for 1D materials
« on: August 22, 2024, 07:04 »
Dear all,
     I am trying to calculate the solvation energy for 1D materials, but how can I fix the boundary conditions?
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Offline Anders Blom

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Re: Cosmo solvation for 1D materials
« Reply #1 on: August 27, 2024, 01:52 »
1D as in a carbon nanotube or a nanowire? What do you mean "fix the boundary conditions"? I think you can use normal periodic in all directions if you have enough vacuum around
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