openfold.np.relax.relax

Amber relaxation.

Classes

AmberRelaxation(*, max_iterations, ...)

Amber relaxation.

class AmberRelaxation(*, max_iterations, tolerance, stiffness, exclude_residues, max_outer_iterations, use_gpu)

Amber relaxation.

Parameters:

• max_iterations (int)

• tolerance (float)

• stiffness (float)

• exclude_residues (Sequence[int])

• max_outer_iterations (int)

• use_gpu (bool)

process(*, prot, cif_output=False)

Runs Amber relax on a prediction, adds hydrogens, returns PDB string.

Parameters:

• prot (Protein)

• cif_output (bool)

Return type:

Tuple[str, Dict[str, Any], ndarray]