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115 Open 184 Closed
115 Open 184 Closed
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Issues list

Should Subsampling be Recommended?
#545 opened Nov 18, 2024 by fjclark
1
hybr solver fails, then seeds adaptive solver with bad starting f_i
#544 opened Nov 11, 2024 by SimonBoothroyd
Including methods for equilibration detection
#543 opened Oct 21, 2024 by ijpulidos
5
Switch from u_kln to u_kn in examples
#542 opened Sep 18, 2024 by mrshirts
@mrshirts
Reduced Potential Definition in pymbar's FES Implementation
#534 opened Jul 9, 2024 by joaco-rgb
Issue calculating FES from umbrella sampling with CV between protein C-term and N-term
#533 opened Jul 3, 2024 by Byun-jinyoung
Fast way of computing the MBAR analytical error
#532 opened Jun 26, 2024 by xiki-tempula
Unreasonable fes.generate_fes KeyError
#531 opened May 21, 2024 by cecilia-hong
5
robust method won't work with verbose=True bug
#530 opened May 15, 2024 by xiki-tempula
10
Revising the conda release strategy
#529 opened May 15, 2024 by xiki-tempula
2
Key error due to high nbins
#528 opened Apr 19, 2024 by ashiquelal
Would using pymbar's autocorrelation module be useful in reducing the number of simulations required when running non-eq FEP?
#525 opened Mar 7, 2024 by DreamCykl
NameError: name 'ConvergenceError' is not defined
#521 opened Feb 13, 2024 by PhilippHoellmer
[Q] intrinsic difficulty when solving MBAR for large number of similar thermodynamic states
#520 opened Feb 12, 2024 by svandenhaute
MBAR gives a statistical error magnitudes larger than the bootstrap error.
#519 opened Jan 5, 2024 by xiki-tempula
4
solver_protocol: "continuation = True" does not exhibit the desired effect? (bug vs. misunderstanding?)
#515 opened Oct 20, 2023 by denisdertli
Questions on compute_expectations
#514 opened Oct 6, 2023 by gooaah
2
FES incorrectly assigns samples larger than bin bounds, also does not handle empty bins correctly
#511 opened Jun 27, 2023 by Lnaden
1
pip seems to not be so happy with JAX
#501 opened Jun 5, 2023 by xiki-tempula
1
mini-batch based solver? enhancement pymbar 5
#499 opened May 14, 2023 by mrshirts
@mrshirts
Catch the issue of not being able to find ptxas bug documentation pymbar 4
#498 opened Apr 11, 2023 by xiki-tempula
1
Silently changing JAX default config bug pymbar 4
#496 opened Mar 31, 2023 by invemichele
10
MBAR uncertainty estimates in a low-overlap case
#490 opened Feb 6, 2023 by maxentile
@mrshirts
2
Check outputs.
#489 opened Jan 7, 2023 by mrshirts
jax initialization issues
#488 opened Jan 4, 2023 by mrshirts
@Lnaden
5
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