pymbar
4.0.0
Getting started
Moving from
pymbar
version 3
Strategies for solution
The
mbar
module:
MBAR
Free energy surfaces with pymbar
Other estimators
The timeseries module
pymbar.timeseries
Utilities :
pymbar.utils
Bibliography
pymbar
Docs
»
Index
Edit on GitHub
Index
B
|
C
|
D
|
E
|
F
|
G
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I
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K
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L
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M
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N
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P
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S
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T
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W
B
bar() (in module pymbar.other_estimators)
bar_overlap() (in module pymbar.other_estimators)
bar_zero() (in module pymbar.other_estimators)
BoundsError
C
check_w_normalized() (in module pymbar.utils)
compute_covariance_of_sums() (pymbar.MBAR method)
compute_effective_sample_number() (pymbar.MBAR method)
compute_entropy_and_enthalpy() (pymbar.MBAR method)
compute_expectations() (pymbar.MBAR method)
compute_expectations_inner() (pymbar.MBAR method)
compute_free_energy_differences() (pymbar.MBAR method)
compute_multiple_expectations() (pymbar.MBAR method)
compute_overlap() (pymbar.MBAR method)
compute_perturbed_free_energies() (pymbar.MBAR method)
ConvergenceError
D
DataError
detect_equilibration() (in module pymbar.timeseries)
detect_equilibration_binary_search() (in module pymbar.timeseries)
E
ensure_type() (in module pymbar.utils)
exp() (in module pymbar.other_estimators)
exp_gauss() (in module pymbar.other_estimators)
F
FES (class in pymbar)
G
generate_fes() (pymbar.FES method)
get_confidence_intervals() (pymbar.FES method)
get_fes() (pymbar.FES method)
get_information_criteria() (pymbar.FES method)
get_kde() (pymbar.FES method)
get_mbar() (pymbar.FES method)
get_mc_data() (pymbar.FES method)
I
integrated_autocorrelation_time() (in module pymbar.timeseries)
integrated_autocorrelation_timeMultiple() (in module pymbar.timeseries)
K
kln_to_kn() (in module pymbar.utils)
kn_to_n() (in module pymbar.utils)
L
logsumexp() (in module pymbar.utils)
M
MBAR (class in pymbar)
module
pymbar.other_estimators
pymbar.timeseries
pymbar.utils
N
normalized_fluctuation_correlation_function() (in module pymbar.timeseries)
normalized_fluctuation_correlation_function_multiple() (in module pymbar.timeseries)
P
ParameterError
pymbar.other_estimators
module
pymbar.timeseries
module
pymbar.utils
module
S
sample_parameter_distribution() (pymbar.FES method)
statistical_inefficiency() (in module pymbar.timeseries)
statistical_inefficiency_fft() (in module pymbar.timeseries)
statistical_inefficiency_multiple() (in module pymbar.timeseries)
subsample_correlated_data() (in module pymbar.timeseries)
T
TypeCastPerformanceWarning
W
W_nk (pymbar.MBAR property)
weights() (pymbar.MBAR method)
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v: 4.0.0
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