schrodinger.application.jaguar.gui.tabs.solvation

Module solvation_tab

Classes

[hide private]

Solvent
Solvent(name, keyvalue, dielectric, radius, weight, density)

SolventTab
The Solvent tab that contains only solvent model widgets.

SolventPkaTab
The Solvent tab for the Pka panel.

SolvationTab
The Solvation tab, which includes solvent model and gas-phase reference energy

SolvationTabNoOptimized
A solvation tab that doesn't allow "Optimized gas-phase structure".

Functions

[hide private]

different(value1, value2)
Return True if the given float values are different from each other (tiny differences are not considered).

Variables

[hide private]

ALL_SOLVENTS = [Solvent(name='Water', keyvalue='water', dielec...

SOLVENTS_BY_NAME = {'1,2-dichloroethane': Solvent(name='1,2-di...

ALL_SOLVENT_KEYVALUES = ['water', 'acetonitrile', 'benzene', '...

__package__ = 'schrodinger.application.jaguar.gui.tabs'

solvent = Solvent(name='Other', keyvalue='other', dielectric=N...

Variables Details

[hide private]

ALL_SOLVENTS

Value:

[Solvent(name='Water', keyvalue='water', dielectric=80.37, radius=1.4,
 weight=18.02, density=0.99823),
 Solvent(name='Acetonitrile', keyvalue='acetonitrile', dielectric=37.5
, radius=2.19, weight=41.05, density=0.777),
 Solvent(name='Benzene', keyvalue='benzene', dielectric=2.284, radius=
2.6, weight=78.12, density=0.87865),
 Solvent(name='Carbon tetrachloride', keyvalue='carbon_tet', dielectri
c=2.238, radius=2.67, weight=153.82, density=1.594),
...

SOLVENTS_BY_NAME

Value:

{'1,2-dichloroethane': Solvent(name='1,2-dichloroethane', keyvalue='di
chloroethane', dielectric=10.65, radius=2.51, weight=98.96, density=1.
2351),
 'Acetonitrile': Solvent(name='Acetonitrile', keyvalue='acetonitrile',
 dielectric=37.5, radius=2.19, weight=41.05, density=0.777),
 'Benzene': Solvent(name='Benzene', keyvalue='benzene', dielectric=2.2
84, radius=2.6, weight=78.12, density=0.87865),
 'Carbon tetrachloride': Solvent(name='Carbon tetrachloride', keyvalue
...

ALL_SOLVENT_KEYVALUES

Value:

['water',
 'acetonitrile',
 'benzene',
 'carbon_tet',
 'chlorobenzene',
 'chloroform',
 'cyclohexane',
 'dichloroethane',
...

solvent

Value:

Solvent(name='Other', keyvalue='other', dielectric=None, radius=None, 
weight=None, density=None)