PBSA

class rush.pbsa.PBSAResults(solvation_energy: float, polar_solvation_energy: float, nonpolar_solvation_energy: float)

Bases: object

Parameters:

• solvation_energy (float)

• polar_solvation_energy (float)

• nonpolar_solvation_energy (float)

nonpolar_solvation_energy: float

polar_solvation_energy: float

solvation_energy: float

rush.pbsa.pbsa(topology_path, solute_dielectric, solvent_dielectric, solvent_radius, ion_concentration, temperature, spacing, sasa_gamma, sasa_beta, sasa_n_samples, convergence, box_size_factor, run_spec=RunSpec(gpus=1), run_opts=RunOpts(), collect=False)

Run PBSA on the system in the QDX topology file at topology_path.

Returns the total solvation energy, polar solvation energy, and nonpolar solvation energy of the system, in Hartrees.

Parameters:

• topology_path (Path | str)

• solute_dielectric (float)

• solvent_dielectric (float)

• solvent_radius (float)

• ion_concentration (float)

• temperature (float)

• spacing (float)

• sasa_gamma (float)

• sasa_beta (float)

• sasa_n_samples (int)

• convergence (float)

• box_size_factor (float)

• run_spec (RunSpec)

• run_opts (RunOpts)