psiresp
v0.3.1
Contents:
Installation
Usage
Examples
RESP
Molecules
Charge constraints
Using PsiRESP on HPC
Contributing
API
References
psiresp
»
Index
Edit on GitHub
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
I
|
K
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
A
add_charge_equivalence_constraint() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
add_charge_equivalence_constraint_for_molecule() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
add_charge_sum_constraint() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
add_charge_sum_constraint_for_molecule() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
add_charge_sum_constraint_from_indices() (psiresp.charge.MoleculeChargeConstraints method)
add_compute() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
add_compute_and_wait() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
add_conformer() (psiresp.molecule.Molecule method)
add_conformer_with_coordinates() (psiresp.molecule.Molecule method)
add_constraints_from_charges() (psiresp.charge.MoleculeChargeConstraints method)
add_orientation_with_coordinates() (psiresp.conformer.Conformer method)
add_sp3_equivalences() (psiresp.charge.MoleculeChargeConstraints method)
all_vdw_radii (psiresp.grid.GridOptions property)
atomic_number (psiresp.molecule.Atom property)
atoms (psiresp.charge.ChargeEquivalenceConstraint attribute)
(psiresp.charge.ChargeSumConstraint attribute)
B
basis (psiresp.qcutils.QCWaveFunction attribute)
(psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
C
cavity_area (psiresp.qm.PCMOptions attribute)
cavity_mode (psiresp.qm.PCMOptions attribute)
cavity_radii_set (psiresp.qm.PCMOptions attribute)
cavity_scaling (psiresp.qm.PCMOptions attribute)
cavity_type (psiresp.qm.PCMOptions attribute)
charge (psiresp.charge.ChargeEquivalenceConstraint property)
(psiresp.charge.ChargeSumConstraint attribute)
(psiresp.molecule.Molecule attribute)
charge_constraints (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
(psiresp.resp.RespCharges attribute)
charge_difference (psiresp.constraint.SparseGlobalConstraintMatrix property)
charge_equivalence_constraints (psiresp.charge.ChargeConstraintOptions attribute)
(psiresp.charge.MoleculeChargeConstraints attribute)
charge_sum_constraints (psiresp.charge.ChargeConstraintOptions attribute)
(psiresp.charge.MoleculeChargeConstraints attribute)
charges (psiresp.configs.ATBRESP property)
(psiresp.configs.ESP property)
(psiresp.configs.OneStageRESP property)
(psiresp.configs.RESP2 property)
(psiresp.configs.TwoStageRESP property)
(psiresp.configs.WeinerESP property)
(psiresp.constraint.SparseGlobalConstraintMatrix property)
(psiresp.job.Job property)
(psiresp.molecule.Molecule property)
(psiresp.resp.RespCharges property)
clean_charge_equivalence_constraints() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
clean_charge_sum_constraints() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
coefficient_matrix (psiresp.constraint.ESPSurfaceConstraintMatrix property)
(psiresp.constraint.SparseGlobalConstraintMatrix attribute)
compute_charges() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
compute_esp() (psiresp.orientation.Orientation method)
compute_esp_from_record() (psiresp.orientation.Orientation method)
compute_esps() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
compute_esps_and_charges() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
compute_grid() (psiresp.orientation.Orientation method)
compute_orientation_energies() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
conformer_generation_options (psiresp.molecule.Molecule attribute)
conformers (psiresp.molecule.Molecule attribute)
constant_vector (psiresp.constraint.ESPSurfaceConstraintMatrix property)
(psiresp.constraint.SparseGlobalConstraintMatrix attribute)
constraint_matrix (psiresp.orientation.Orientation property)
construct_constraint_matrix() (psiresp.orientation.Orientation method)
construct_surface_constraint_matrix() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
convergence_tolerance (psiresp.resp.RespCharges attribute)
(psiresp.resp.RespOptions attribute)
coordinates (psiresp.conformer.Conformer property)
(psiresp.molecule.Molecule property)
(psiresp.moleculebase.BaseMolecule property)
(psiresp.orientation.Orientation property)
(psiresp.qcutils.QCWaveFunction property)
D
defer_errors (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
driver (psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
E
effective_rmax (psiresp.grid.GridOptions property)
energy (psiresp.orientation.Orientation property)
(psiresp.qcutils.QCWaveFunction attribute)
energy_window (psiresp.conformer.ConformerGenerationOptions attribute)
esp (psiresp.orientation.Orientation attribute)
exclude_hydrogens (psiresp.resp.RespCharges attribute)
(psiresp.resp.RespOptions attribute)
F
from_atomicresult() (psiresp.qcutils.QCWaveFunction class method)
from_charge_constraints() (psiresp.charge.MoleculeChargeConstraints class method)
from_coefficient_matrix() (psiresp.constraint.ESPSurfaceConstraintMatrix class method)
from_constraints() (psiresp.constraint.SparseGlobalConstraintMatrix class method)
from_molecule() (psiresp.charge.ChargeEquivalenceConstraint class method)
(psiresp.charge.ChargeSumConstraint class method)
(psiresp.molecule.Atom class method)
from_orientations() (psiresp.constraint.ESPSurfaceConstraintMatrix class method)
from_qcrecord() (psiresp.qcutils.QCWaveFunction class method)
from_rdkit() (psiresp.molecule.Molecule class method)
from_smiles() (psiresp.molecule.Molecule class method)
full_hess_every (psiresp.qm.QMGeometryOptimizationOptions attribute)
G
g_convergence (psiresp.qm.QMGeometryOptimizationOptions attribute)
generate_atom_combinations() (psiresp.conformer.Conformer method)
(psiresp.molecule.Molecule method)
(psiresp.moleculebase.BaseMolecule method)
(psiresp.orientation.Orientation method)
(psiresp.qcutils.QCWaveFunction method)
generate_conformers() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
(psiresp.molecule.Molecule method)
generate_connolly_spheres() (psiresp.grid.GridOptions method)
generate_coordinates() (psiresp.conformer.ConformerGenerationOptions method)
generate_grid() (psiresp.grid.GridOptions method)
generate_keywords() (psiresp.qm.PCMOptions method)
(psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
generate_molecule_charge_constraints() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
generate_orientation_coordinates() (psiresp.molecule.Molecule method)
generate_orientations() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
(psiresp.molecule.Molecule method)
generate_transformations() (psiresp.molecule.Molecule method)
generate_unit_sphere() (psiresp.grid.GridOptions static method)
get_atom_indices() (psiresp.charge.ChargeEquivalenceConstraint method)
(psiresp.charge.ChargeSumConstraint method)
get_atoms_from_smarts() (psiresp.molecule.Molecule method)
get_boltzmann_weight() (psiresp.orientation.Orientation method)
get_charges() (psiresp.configs.RESP2 method)
get_density_ordering() (psiresp.qcutils.QCWaveFunction method)
get_hash() (psiresp.base.Model method)
(psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.ChargeEquivalenceConstraint method)
(psiresp.charge.ChargeSumConstraint method)
(psiresp.charge.MoleculeChargeConstraints method)
(psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.RESP2 method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.conformer.Conformer method)
(psiresp.conformer.ConformerGenerationOptions method)
(psiresp.constraint.ESPSurfaceConstraintMatrix method)
(psiresp.constraint.SparseGlobalConstraintMatrix method)
(psiresp.grid.GridOptions method)
(psiresp.job.Job method)
(psiresp.molecule.Atom method)
(psiresp.molecule.Molecule method)
(psiresp.moleculebase.BaseMolecule method)
(psiresp.orientation.Orientation method)
(psiresp.qcutils.QCWaveFunction method)
(psiresp.qm.PCMOptions method)
(psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
(psiresp.resp.RespCharges method)
(psiresp.resp.RespOptions method)
get_job_file_for_molecule() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
get_run_file() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
get_shell_within_bounds() (psiresp.grid.GridOptions method)
get_smarts_matches() (psiresp.conformer.Conformer method)
(psiresp.molecule.Molecule method)
(psiresp.moleculebase.BaseMolecule method)
(psiresp.orientation.Orientation method)
(psiresp.qcutils.QCWaveFunction method)
get_sp3_ch_indices() (psiresp.molecule.Molecule method)
get_vdwradii_for_elements() (psiresp.grid.GridOptions method)
get_weight() (psiresp.orientation.Orientation method)
get_weighted_matrix() (psiresp.orientation.Orientation method)
get_working_directory() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
grid (psiresp.orientation.Orientation attribute)
grid_options (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
grid_rmax (psiresp.grid.GridOptions attribute)
grid_rmin (psiresp.grid.GridOptions attribute)
I
index (psiresp.molecule.Atom attribute)
indices (psiresp.charge.ChargeEquivalenceConstraint property)
(psiresp.charge.ChargeSumConstraint property)
is_optimized (psiresp.conformer.Conformer attribute)
iter_conformers() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
iter_constraints() (psiresp.charge.ChargeConstraintOptions method)
(psiresp.charge.MoleculeChargeConstraints method)
iter_orientations() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
K
keep_original_conformer (psiresp.conformer.ConformerGenerationOptions attribute)
keep_original_orientation (psiresp.molecule.Molecule attribute)
M
manage_external_output() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
mask (psiresp.constraint.SparseGlobalConstraintMatrix attribute)
matrix (psiresp.constraint.ESPSurfaceConstraintMatrix attribute)
max_iter (psiresp.qm.QMGeometryOptimizationOptions attribute)
(psiresp.resp.RespCharges attribute)
(psiresp.resp.RespOptions attribute)
medium_solvent (psiresp.qm.PCMOptions attribute)
medium_solver_type (psiresp.qm.PCMOptions attribute)
method (psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
molecule (psiresp.molecule.Atom attribute)
molecule_set (psiresp.charge.ChargeEquivalenceConstraint property)
(psiresp.charge.ChargeSumConstraint property)
molecules (psiresp.charge.ChargeEquivalenceConstraint property)
(psiresp.charge.ChargeSumConstraint property)
(psiresp.charge.MoleculeChargeConstraints attribute)
(psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
multiplicity (psiresp.molecule.Molecule attribute)
N
n_alpha (psiresp.qcutils.QCWaveFunction attribute)
n_atoms (psiresp.charge.MoleculeChargeConstraints property)
(psiresp.conformer.Conformer property)
(psiresp.molecule.Molecule property)
(psiresp.moleculebase.BaseMolecule property)
(psiresp.orientation.Orientation property)
(psiresp.qcutils.QCWaveFunction property)
n_conformer_pool (psiresp.conformer.ConformerGenerationOptions attribute)
n_conformers (psiresp.configs.ATBRESP property)
(psiresp.configs.ESP property)
(psiresp.configs.OneStageRESP property)
(psiresp.configs.TwoStageRESP property)
(psiresp.configs.WeinerESP property)
(psiresp.job.Job property)
(psiresp.molecule.Molecule property)
n_constraints (psiresp.charge.ChargeConstraintOptions property)
(psiresp.charge.MoleculeChargeConstraints property)
n_dim (psiresp.constraint.ESPSurfaceConstraintMatrix property)
n_max_conformers (psiresp.conformer.ConformerGenerationOptions attribute)
n_orientations (psiresp.configs.ATBRESP property)
(psiresp.configs.ESP property)
(psiresp.configs.OneStageRESP property)
(psiresp.configs.TwoStageRESP property)
(psiresp.configs.WeinerESP property)
(psiresp.conformer.Conformer property)
(psiresp.job.Job property)
(psiresp.molecule.Molecule property)
n_processes (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
n_structure_array (psiresp.constraint.SparseGlobalConstraintMatrix attribute)
n_transformations (psiresp.molecule.Molecule property)
O
optimize_geometries() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
optimize_geometry (psiresp.molecule.Molecule attribute)
orientations (psiresp.conformer.Conformer attribute)
P
pcm_options (psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
position (psiresp.molecule.Atom property)
postprocess_atomic_results() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
postprocess_qcrecords() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
protocols (psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
Q
qc_wavefunction (psiresp.orientation.Orientation attribute)
(psiresp.qcutils.QCWaveFunction attribute)
qcmol (psiresp.conformer.Conformer attribute)
(psiresp.molecule.Molecule attribute)
(psiresp.moleculebase.BaseMolecule attribute)
(psiresp.orientation.Orientation attribute)
(psiresp.qcutils.QCWaveFunction attribute)
qcmol_with_coordinates() (psiresp.conformer.Conformer method)
(psiresp.molecule.Molecule method)
(psiresp.moleculebase.BaseMolecule method)
(psiresp.orientation.Orientation method)
(psiresp.qcutils.QCWaveFunction method)
qm_esp_options (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
qm_optimization_options (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
query_interval (psiresp.qm.QMEnergyOptions attribute)
(psiresp.qm.QMGeometryOptimizationOptions attribute)
R
rdmol (psiresp.conformer.Conformer property)
(psiresp.molecule.Molecule property)
(psiresp.moleculebase.BaseMolecule property)
(psiresp.orientation.Orientation property)
(psiresp.qcutils.QCWaveFunction property)
read_output() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
reconstruct_density() (psiresp.qcutils.QCWaveFunction method)
reorientations (psiresp.molecule.Molecule attribute)
resp_options (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
restrained_charges (psiresp.resp.RespCharges property)
restrained_fit (psiresp.resp.RespCharges attribute)
(psiresp.resp.RespOptions attribute)
restraint_height (psiresp.resp.RespCharges attribute)
restraint_height_stage_1 (psiresp.resp.RespOptions attribute)
restraint_height_stage_2 (psiresp.resp.RespOptions attribute)
restraint_slope (psiresp.resp.RespCharges attribute)
(psiresp.resp.RespOptions attribute)
rms_tolerance (psiresp.conformer.ConformerGenerationOptions attribute)
rotations (psiresp.molecule.Molecule attribute)
run() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.RESP2 method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
(psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
S
set_optimized_geometry() (psiresp.conformer.Conformer method)
solvated (psiresp.configs.RESP2 attribute)
solve() (psiresp.resp.RespCharges method)
solvent (psiresp.qm.QMEnergyOptions property)
(psiresp.qm.QMGeometryOptimizationOptions property)
solvent_qm_esp_options (psiresp.configs.RESP2 attribute)
solvent_qm_optimization_options (psiresp.configs.RESP2 attribute)
stage_1_charges (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
stage_1_restrained_charges (psiresp.molecule.Molecule attribute)
stage_1_unrestrained_charges (psiresp.molecule.Molecule attribute)
stage_2 (psiresp.resp.RespOptions attribute)
stage_2_charges (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
stage_2_restrained_charges (psiresp.molecule.Molecule attribute)
stage_2_unrestrained_charges (psiresp.molecule.Molecule attribute)
surface_constraints (psiresp.resp.RespCharges attribute)
symbol (psiresp.molecule.Atom property)
symmetric_methylenes (psiresp.charge.ChargeConstraintOptions attribute)
symmetric_methyls (psiresp.charge.ChargeConstraintOptions attribute)
T
temperature (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
to_a_col_constraints() (psiresp.charge.MoleculeChargeConstraints method)
to_b_constraints() (psiresp.charge.MoleculeChargeConstraints method)
to_mdanalysis() (psiresp.molecule.Molecule method)
to_psi4_string() (psiresp.qm.PCMOptions method)
to_rdkit() (psiresp.molecule.Molecule method)
to_row_constraint() (psiresp.charge.ChargeEquivalenceConstraint method)
(psiresp.charge.ChargeSumConstraint method)
to_smiles() (psiresp.conformer.Conformer method)
(psiresp.molecule.Molecule method)
(psiresp.moleculebase.BaseMolecule method)
(psiresp.orientation.Orientation method)
(psiresp.qcutils.QCWaveFunction method)
to_sparse_col_constraint() (psiresp.charge.ChargeEquivalenceConstraint method)
(psiresp.charge.ChargeSumConstraint method)
to_sparse_row_constraint() (psiresp.charge.ChargeEquivalenceConstraint method)
(psiresp.charge.ChargeSumConstraint method)
transformations (psiresp.molecule.Molecule property)
translations (psiresp.molecule.Molecule attribute)
U
unconstrained_atoms (psiresp.charge.MoleculeChargeConstraints attribute)
unrestrained_charges (psiresp.resp.RespCharges property)
update_molecule_charges() (psiresp.configs.ATBRESP method)
(psiresp.configs.ESP method)
(psiresp.configs.OneStageRESP method)
(psiresp.configs.TwoStageRESP method)
(psiresp.configs.WeinerESP method)
(psiresp.job.Job method)
use_radii (psiresp.grid.GridOptions attribute)
V
vacuum (psiresp.configs.RESP2 attribute)
vdw_point_density (psiresp.grid.GridOptions attribute)
vdw_radii (psiresp.grid.GridOptions attribute)
vdw_scale_factors (psiresp.grid.GridOptions attribute)
W
wait_for_results() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
weight (psiresp.orientation.Orientation attribute)
with_n_dim() (psiresp.constraint.ESPSurfaceConstraintMatrix class method)
working_directory (psiresp.configs.ATBRESP attribute)
(psiresp.configs.ESP attribute)
(psiresp.configs.OneStageRESP attribute)
(psiresp.configs.RESP2 attribute)
(psiresp.configs.TwoStageRESP attribute)
(psiresp.configs.WeinerESP attribute)
(psiresp.job.Job attribute)
write_input() (psiresp.qm.QMEnergyOptions method)
(psiresp.qm.QMGeometryOptimizationOptions method)
Read the Docs
v: v0.3.1
Versions
latest
stable
v0.3.1
v0.2
Downloads
On Read the Docs
Project Home
Builds