ShubhamAvasthi/md-residence-time

Residence Time Calculation Script for LAMMPS Molecular Dynamics Output

md-residence-time

Residence Time Calculation Script for LAMMPS Molecular Dynamics Output

Installations

1. To install argparse:

   $ pip install --upgrade argparse

2. To install sklearn:

   $ pip install --upgrade sklearn

3. To install tqdm:

   $ pip install --upgrade tqdm

Running the script

1. To get help about running the script:

   $ python residence-time.py --help

2. To run the script:

   $ python residence-time.py "path_to_data_file" "path_to_dump_file" adsorbent_atom_id_start adsorbent_atom_id_end adsorbate_atom_id_start adsorbate_atom_id_end

   For example,

   $ python residence-time.py 500w_25h202_5pnp_sci_npt_100ps2.data 500w_25h202_5pnp_sci_npt_100ps2.dump 1 149 150 1649