cfel-cmi / cmiclassirot

Molecular dynamics simulations of the rotational motion of nanoparticles in electric fields

Classical-physics simulations of laser alignment

Classical-mechanics simulations of the rotational dynamics of rigid molecules and nanoparticles in laser-electric fields.

Installation

Change your working directory to the root directory of the package and run

pip install .

For development work pip install --editable . might be a useful alternative.

Documentation

See the online documentation of the latest release on GitHub Pages.

For a start, you can also inspect and run the calculation inputs provided in examples:

cmiclassirot -o example.h5 <example>
cmiclassirot-plot example.h5

See also the Release Notes and the Contributors file.

Documentation of the development version is available on DESY's gitlab pages.

Citation

When you use this program in scientific work, please cite it as Muhamed Amin, Jean-Michel Hartmann, Amit K. Samanta, Jochen Küpper, "Laser-induced alignment of nanoparticles and macromolecules for single-particle-imaging applications", arXiv:2306.05870