Energy scoring¶
-
scorer.mm_energies.minimize_potential_energy(chimera, ff: str, output: str = '/tmp/build', keep_output_files=False, cuda=False, restraint_backbone: bool = True) → Tuple[simtk.unit.quantity.Quantity, protlego.builder.chimera.Chimera][source]¶ - Parameters
chimera – A chimera object where to perform the minimization
forcefield – The forcefield to use for the minimization. Select between “amber” and “charmm”
output – A folder where to keep the files. If not provided they will be stored in the /tmp folder and later removed.
cuda – Whether to use GPU acceleration
restraint_backbone – Keep the backbone atoms constraint in space
- Returns
The chimera object that was minimized and the potential energy value.