Index

A

alchemlyb.parsing.amber module alchemlyb.parsing.gmx module alchemlyb.parsing.gomc module

alchemlyb.parsing.namd module alchemlyb.postprocessors.units module alchemlyb.preprocessing.subsampling module

B

BAR (class in alchemlyb.estimators)

C

concat() (in module alchemlyb)

D

d_delta_f_ (alchemlyb.estimators.BAR attribute) (alchemlyb.estimators.MBAR attribute) (alchemlyb.estimators.TI attribute)

delta_f_ (alchemlyb.estimators.BAR attribute) (alchemlyb.estimators.MBAR attribute) (alchemlyb.estimators.TI attribute) dhdl (alchemlyb.estimators.TI attribute)

E

equilibrium_detection() (in module alchemlyb.preprocessing.subsampling) extract_dHdl() (in module alchemlyb.parsing.amber) (in module alchemlyb.parsing.gmx) (in module alchemlyb.parsing.gomc)

extract_u_nk() (in module alchemlyb.parsing.amber) (in module alchemlyb.parsing.gmx) (in module alchemlyb.parsing.gomc) (in module alchemlyb.parsing.namd)

F

fit() (alchemlyb.estimators.BAR method) (alchemlyb.estimators.MBAR method) (alchemlyb.estimators.TI method)

G

get_params() (alchemlyb.estimators.BAR method) (alchemlyb.estimators.MBAR method) (alchemlyb.estimators.TI method)

get_unit_converter() (in module alchemlyb.postprocessors.units)

K

kJ2kcal (in module alchemlyb.postprocessors.units)

M

MBAR (class in alchemlyb.estimators) module alchemlyb.parsing.amber alchemlyb.parsing.gmx alchemlyb.parsing.gomc alchemlyb.parsing.namd alchemlyb.postprocessors.units alchemlyb.preprocessing.subsampling

O

overlap_matrix (alchemlyb.estimators.MBAR property)

P

pass_attrs() (in module alchemlyb) plot_convergence() (in module alchemlyb.visualisation)

plot_dF_state() (in module alchemlyb.visualisation) plot_mbar_overlap_matrix() (in module alchemlyb.visualisation) plot_ti_dhdl() (in module alchemlyb.visualisation)

R

R_kJmol (in module alchemlyb.postprocessors.units)

S

separate_dhdl() (alchemlyb.estimators.TI method) set_params() (alchemlyb.estimators.BAR method) (alchemlyb.estimators.MBAR method) (alchemlyb.estimators.TI method)

slicing() (in module alchemlyb.preprocessing.subsampling) states_ (alchemlyb.estimators.BAR attribute) (alchemlyb.estimators.MBAR attribute) (alchemlyb.estimators.TI attribute) statistical_inefficiency() (in module alchemlyb.preprocessing.subsampling)

T

theta_ (alchemlyb.estimators.MBAR attribute) TI (class in alchemlyb.estimators)

to_kcalmol() (in module alchemlyb.postprocessors.units) to_kJmol() (in module alchemlyb.postprocessors.units) to_kT() (in module alchemlyb.postprocessors.units)