I was very disappointed to know that the routine tools in Materials Studio does not allow assignment of multipole structure to simple (actually, any) molecules like nitrogen or oxygen in an explicate form. This is necessary in the Sorption module to account for electrostatic interactions, which cannot be ignored. The embedded force fields, like COMPASS do not contain corresponding data, since electrostatic energy is zero during calculations. I know from publications that the problem has been solved. But it is hard for me to figure out how exactly. If somebody has an example of the multipolar nitrogen or oxygen molecules or a tutorial how to construct some, that would be appreciated with gratitude.