Dear LAMMPS users,
I am currently engaged in a project in which I am trying to directly compare the results I obtain from MD
simulations with the corresponding ones from electron diffraction experiments at a wide range of temperatures
using the USER-DIFFRACTION package and more specifically the compute saed command.
I went through the manual but I still have some open issues that need clarification.
My goal is to simulate the electron diffraction intensity of
nanoparticles on a thin film as a function of the scattering vector
(inverse Angstroms) for several temperatures averaged over few nanoseconds of simulation time.
In addition, I want to study the two following cases: (1) for all possible orientations
relative to the electron beam, as when one measures powder diffraction
and (2) for a specific direction of the electron beam (perpendicular to
the thin film). I am fixing the relative orientation of the beam and
sample through the ''z1,z2,z3'' parameters. I will be grateful is
someone more experienced on this type of calculations can verify that this is the way to do it.
In addition, the ''saed'' command produces ''vtk'' files. Is there a way
to transform the enclosed information to Intensity versus A^-1?
It is a one-dimensional vector so there must be some way to transform it
into 2D data (diffraction). Then we can simply
perform a radial integration.
Thank you in advance for your time and help.
Emmanuel N. Skountzos.