molsysmt.molecular_mechanics.get_degrees_of_freedom#

molsysmt.molecular_mechanics.get_degrees_of_freedom(molecular_system, forcefield='AMBER14', water_model=None, implicit_solvent=None, skip_digestion=False)[source]#

Calculating the mechanical degrees of freedom for a molecular system.

Parameters:

  • molecular_system (molecular system) – Molecular system in any supported MolSysMT format.

  • forcefield (str, default='AMBER14') – Force field parameter identifier or name.

  • water_model (str, default=None) – Water model parameter identifier (e.g., ‘TIP3P’).

  • implicit_solvent (str, default=None) – Implicit solvent model name if applicable.

  • skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

The total number of mechanical degrees of freedom ($3 N_{ ext{particles}} - N_{ ext{constraints}}$).

Return type:

int

Added in version 1.0.0.