schrodinger.application.jaguar.rotation_barriers_keywords module

This module documents all possible rotation_barriers.py input keywords.

class schrodinger.application.jaguar.rotation_barriers_keywords.SolvationMethod

Bases: enum.StrEnum

PBF = 'pbf'

PCM = 'pcm'

SM8 = 'sm8'

SMD = 'smd'

class schrodinger.application.jaguar.rotation_barriers_keywords.ExternalMethod

Bases: enum.StrEnum

XTB = 'xtb'

QRNN_1 = 'qrnn_1'

QRNN_2 = 'qrnn_2'

QRNN_3 = 'qrnn_3'

QRNN_4 = 'qrnn_4'

class schrodinger.application.jaguar.rotation_barriers_keywords.TSMethod

Bases: enum.StrEnum

LST = 'lst'

QST3 = 'qst3'

CONSTRAIN = 'constrain'

schrodinger.application.jaguar.rotation_barriers_keywords.keyword(name: str, valid_type, default, description: str, hidden: bool = False)

Convenience function to create a dictionary of WorkflowKeyword’s

schrodinger.application.jaguar.rotation_barriers_keywords.generate_all_keywords()