molsysmt.molecular_mechanics.get_potential_energy

molsysmt.molecular_mechanics.get_potential_energy(molecular_system, selection='all', decomposition=False, platform='CPU', engine='OpenMM', syntax='MolSysMT', skip_digestion=False)

Calculating the potential energy of a molecular system or selected subsystem.

Parameters:

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

• selection (str, list, tuple, or numpy.ndarray, default='all') – Selection string or boolean/integer array specifying elements.

• decomposition (object, default=False) – Argument decomposition.

• platform (str, default='CPU') – OpenMM platform name (‘Reference’, ‘CPU’, ‘CUDA’, ‘OpenCL’).

• engine (object, default='OpenMM') – Argument engine.

• syntax (str, default='MolSysMT') – Selection syntax used to evaluate selection (e.g., ‘MolSysMT’, ‘MDTraj’).

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

Returns:

Total potential energy in standard units (kJ/mol), or dictionary of decomposed energy terms if decomposition=True.

Return type:

quantity or dict

Added in version 1.0.0.