Documentation: https://ndsimulator.rtfd.io
A molecular dynamics tool for toy model systems.
- model a particle on a N-dimensional energy landscape
- Molecular dynamics, metadynamics, umbrella sampling are implemented.
- Allow users to define collective variables
- Langevin (1st and 2nd order), velocity rescale and NVE ensemble are available for MD
- from GitHub
git clone [email protected]:mir-group/NDSimulator.git
pip install -e ./- from pip
pip install ndsimulator- Python3.8
- matplotlib
- NumPy
- pyfile-utils
pytest testsThe inputs specifying the system, method, parameters, and visualization options can be received via an inputs file
ndsimulator examples/2d-md.yaml