cgexplore.optimisation.CGOMMSinglePoint

class cgexplore.optimisation.CGOMMSinglePoint(fileprefix, output_dir, assigned_system, platform=None)

Bases: CGOMMOptimizer

Get energy of CG models using OpenMM.

Methods

calculate_molecule_energy_decomposition

Calculate energy of a molecule that must match assigned system.

Parameters:

• fileprefix (str)

• output_dir (Path)

• assigned_system (AssignedSystem | MartiniSystem)

• platform (str | None)

calculate_energy(assigned_system)

Calculate energy of a system.

Parameters:

assigned_system (AssignedSystem | MartiniSystem)

Return type:

float

calculate_energy_decomposition(assigned_system)

Calculate energy of a system.

Parameters:

assigned_system (AssignedSystem | MartiniSystem)

Return type:

dict[str, float]

calculate_molecule_energy_decomposition(molecule)

Calculate energy of a molecule that must match assigned system.

Parameters:

molecule (Molecule)

Return type:

dict[str, float]

optimize(assigned_system)

Optimize a molecule.

Parameters:

assigned_system (AssignedSystem | MartiniSystem)

Return type:

Molecule

read_final_energy_decomposition()

Read the final energy decomposition in an output file.

Return type:

dict[str, tuple[float, str]]