Hello,
I aim to simulate a single interface consisting of 8340 moles of water and 1400 moles of CCl4 within a cubic box with dimensions of 7.8 x 7.8 x 7.8 nm and a solvent height of 40 nm. I have created a Packmol input file as provided below:
tolerance 2.0
filetype pdb
output m486-i5cm-box.pdb
structure M486.pdb
number 1400
inside box 0. 0. -39. 78. 78. -1.
end structure
structure I5CM.pdb
number 8340
inside box 0. 0. -1. 78. 78. 39.
end structure
Initially, I successfully generated an input structure for the interface. However, after energy minimization, the output structure exhibits a double interface. How can I address this issue? Thank you in advance.