Hello All

I want to ask a seeming simple but important question.

how to calculate the mole ratio, if you know the total number of atoms you want to pack outside a single nanotube ( in isosurface enclosed volume), of a polymer.

Suppose I have a periodic unit cell of certain volume already having a single CNT(10,10) placed at middle inside it. I want ot pack the PMMA chains (10 repeat units each) outside it such that the total number of PMMA atoms are 2000.The final density I want is ~1.2 gm/cc. Now my problem is that how would i decide the mole ratio of PMMA that needs to be given as input in the Packing task of Amorphous cell module of MS.

Thanks for any possible suggestion.

KISHORE