endstate_correction

Endstate reweighting from MM to NNP

endstate_correction.analysis

Provide the analysis functions.

endstate_correction.constant

Predefined units and system names.

endstate_correction.endstate_correction

Provide the primary functions.

endstate_correction.equ

Provide the functions for equilibrium sampling.

endstate_correction.neq

Provide the functions for non-equilibrium switching.

endstate_correction.protocol

Provide functions for the endstate correction workflow.

endstate_correction.simulation

endstate_correction.smc

Perform SMC sampling for endstate correction

endstate_correction.system

Provide functions for system setup

endstate_correction.tests

Empty init file in case you choose a package besides PyTest such as Nose which may look for such a file.

endstate_correction.topology

Dataclass for AMBER and CHARMM topology

endstate_correction.utils