Hi All,
My colleague wants to measure diffusivity of a relatively large molecule in a polymer by calculating mean-squared-displacement. For something like oxygen it is easy to define the center of mass as the middle of the molecule.
However, for a fairly large molecule, such as quinizarin blue, there is no symmetry or obvious center of mass.
How can we make materials studio define the center of mass of a set of atoms of a molecule so that we can calculate the mean squared displacement of the center of mass?
Thank you,
Dustin
My colleague wants to measure diffusivity of a relatively large molecule in a polymer by calculating mean-squared-displacement. For something like oxygen it is easy to define the center of mass as the middle of the molecule.
However, for a fairly large molecule, such as quinizarin blue, there is no symmetry or obvious center of mass.
How can we make materials studio define the center of mass of a set of atoms of a molecule so that we can calculate the mean squared displacement of the center of mass?
Thank you,
Dustin
