Dear all,
I input the cyclic peptide nanotube model from MS software.
After short time NVT caculation, can anyone tell me how to caculate the channel volume?

And second question, if after adsorption isotherm simualte, how to get adsorption potential energy profile like below fig?

I input the cyclic peptide nanotube model from MS software.
After short time NVT caculation, can anyone tell me how to caculate the channel volume?
And second question, if after adsorption isotherm simualte, how to get adsorption potential energy profile like below fig?