Dear All,
I am trying to calculate the density of linear chains of polyethylene in MS.
1.To avoid interaction of the polymer chains with its periodic images,a box length >3Rg (Radius of gyration) is generally used.
2.In a few papers, the amorphous cell is packed with molecules at the experimental density.
Out of these two approaches, which one is right?Is it always required to define a box length >3Rg?
Could someone explain me this?
I am trying to calculate the density of linear chains of polyethylene in MS.
1.To avoid interaction of the polymer chains with its periodic images,a box length >3Rg (Radius of gyration) is generally used.
2.In a few papers, the amorphous cell is packed with molecules at the experimental density.
Out of these two approaches, which one is right?Is it always required to define a box length >3Rg?
Could someone explain me this?
