Hi,

I want to functionalize Sulfur contained nano tube with sulfur contained amino acid and i want to study the interaction of moleculeswith this functionalized nano tube. I use GROMACS for simulation and AMBER as a forcefield. i calculate the nano tube partial atomic charges with DFT calculations but as you know the amino acid partial charges are calculated by HF/6-31G* RESP calculation. so how should i calculate the nanotube and amino acid partial charges when they are combined with each other. I think HF calculation is not precise for ZnS nano tube partial atomic charge calculation. and how should i define the S(from nano tube)-S(from amino acid) bond? how can i come up with these problems? would you please help me?

Best regards