Performing Molecular Dynamics With a Machine Learning PotentialΒΆ

The mlmd also performs molecular dynamics (MD) simulations, the ensemble for MD is the NVT, the implementation uses a Nose thermostat. To do MD with the mlmd_ script you need:

  1. A machine learning potential also known as mlp ( Creating (Training) a Machine Learning Potential )
  2. A structure file ( Structure File )
  3. An md file ( md File )

To perform the MD, type in the terminal:

mlmd_ -mode 'perform_md' -potential_dir 'path_to_mlp' -structure_file 'path_to_structure_file' -md_file 'path_to_md_file'