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24 Open 57 Closed
24 Open 57 Closed
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Issues list

Inconsistent results between TI, EXP, BAR, MBAR
#126 opened Oct 20, 2021 by qinghualiao
5
Overlap Matrix with MBAR issue: KeyError=2
#125 opened Sep 15, 2020 by Alfa-1
1
O_Matrix from TI simulation of AMBER with the MBAR
#121 opened Feb 21, 2020 by geraili-hosein
9
Questions about the inconsistent results of TI, BAR and MBAR by using alchemical-analysis
#118 opened Jul 9, 2019 by lpfSTX
Plans for librarifying alchemical-analysis functionality using alchemlyb
#111 opened Oct 19, 2018 by harlor
23
alchemical-analysis.py not computing BAR/MBAR results
#97 opened Jan 26, 2017 by mqbpksi2
40
Continuing a FEP alchemical enhancement help wanted
#96 opened Jan 23, 2017 by AlexanderWi
4
Overwriting .xvg files
#95 opened Jan 16, 2017 by jpthompson17
2
Make py3 compatible
#94 opened Jan 12, 2017 by davidlmobley
4
multicore / gpu compataibility
#91 opened Aug 25, 2016 by raziel81
8
Automated equilibration detection
#88 opened Apr 28, 2016 by matteoaldeghi
2
index 40 is out of bounds for axis 0 with size 40
#87 opened Apr 25, 2016 by sanasaeed
3
small ligand solvation energy calculation:error:cannot compute statistical inefficiency
#83 opened Mar 10, 2016 by sanasaeed
5
Cosmetic issue with graphing TI in cases with zeros for some lambdas Long term
#75 opened Feb 9, 2016 by davidlmobley
3
Axis limits on free energy versus time plot can be unreasonable in some cases
#67 opened Jan 13, 2016 by gduarter
2
Generalize handling of other (non-charging/vdW) free energy components, such as for restraints, so that they don't get grouped with vdW enhancement
#65 opened Jan 13, 2016 by matteoaldeghi
4
Pymbar can't estimate bound on free energy High priority
#49 opened Dec 16, 2015 by nhoutz1
4
General suggestions for code cleanup/improvements question
#48 opened Dec 13, 2015 by halx
33
Problem with the Curve-Fitting-Method-based consistency inspector High priority
#34 opened Oct 22, 2015 by julimox
@FEPanalysis
6
Make python3 compatible Long term
#21 opened May 26, 2015 by davidlmobley
Make an official (numbered) release version of the code published with our paper, then begin following version numbering conventions
#13 opened Apr 28, 2015 by davidlmobley
@davidlmobley
1
Make plain-text output (results.txt) have appropriate significant figures enhancement
#8 opened Apr 23, 2015 by davidlmobley
Make it auto-install dependencies (pymbar, etc) enhancement help wanted
#7 opened Apr 23, 2015 by davidlmobley
3
Long-term: Implement automated testing of alchemical-analysis enhancement
#5 opened Apr 23, 2015 by davidlmobley
ProTip! Find all open issues with in progress development work with linked:pr.