a3fe
Contents:
Getting Started
a3fe Design
Guides
Warnings
Change Log
API Documentation
a3fe.configuration
a3fe.configuration.slurm_config
a3fe.configuration.engine_config
a3fe.configuration.system_prep_config
a3fe.run
a3fe.run._simulation_runner
a3fe.run.CalcSet
a3fe.run.Calculation
a3fe.run.Leg
a3fe.run.Stage
a3fe.run.LamWindow
a3fe.run.Simulation
a3fe.run.system_prep
a3fe.run._virtual_queue
a3fe.run._utils
a3fe.analyse
a3fe.analyse.analyse_set
a3fe.analyse.compare
a3fe.analyse.detect_equil
a3fe.analyse.mbar
a3fe.analyse.plot
a3fe.analyse.rmsd
a3fe.analyse.waters
a3fe
API Documentation
a3fe.configuration
View page source
a3fe.configuration
Pydantic configuration classes for the a3fe package.