box_volume_calculator module

Full Documentation for hippynn.molecular_dynamics.box_volume_calculator module. Click here for a summary page.

calculate_box_side_length(molecule_counts, density)

Calculate the side length of a cubic box that has the specified density.

Parameters:

molecule_counts (dict): A dictionary with keys as molecule names and values as the number of molecules. density (float): The desired density in g/cm³.

Returns:

float: side length in Angstroms.

main(molecule_counts, density)

print_results(molecule_counts, density, side_length_ang)