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QuantumATK => General Questions and Answers => Topic started by: Akash Ramasamy on August 22, 2024, 07:04

Title: Cosmo solvation for 1D materials
Post by: Akash Ramasamy 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?

Title: Re: Cosmo solvation for 1D materials
Post by: Anders Blom 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