alchemlyb
User Documentation
Installing alchemlyb
Installing from source
Parsing data files
Standard forms of raw data
Parsers by software package
Preprocessing datasets
Subsampling
Using estimators to obtain free energies
TI-based estimators
FEP-based estimators
For Developers
API Proposal
alchemlyb
Core philosophy
API components
Development model
alchemlyb
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Index
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Index
A
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D
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E
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F
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G
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M
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S
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T
A
alchemlyb.parsing.gmx (module)
alchemlyb.preprocessing.subsampling (module)
D
d_delta_f_ (MBAR attribute)
(TI attribute)
delta_f_ (MBAR attribute)
(TI attribute)
E
equilibrium_detection() (in module alchemlyb.preprocessing.subsampling)
extract_dHdl() (in module alchemlyb.parsing.gmx)
extract_u_nk() (in module alchemlyb.parsing.gmx)
F
fit() (alchemlyb.estimators.MBAR method)
(alchemlyb.estimators.TI method)
G
get_params() (alchemlyb.estimators.MBAR method)
(alchemlyb.estimators.TI method)
M
MBAR (class in alchemlyb.estimators)
S
set_params() (alchemlyb.estimators.MBAR method)
(alchemlyb.estimators.TI method)
slicing() (in module alchemlyb.preprocessing.subsampling)
states_ (MBAR attribute)
(TI attribute)
statistical_inefficiency() (in module alchemlyb.preprocessing.subsampling)
T
theta_ (MBAR attribute)
TI (class in alchemlyb.estimators)
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v: 0.1.0
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