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163 Open 264 Closed
163 Open 264 Closed
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Issues list

PlainMDProtocol doesn't seem to catch settings.solvation_settings.box_shape = "dodecahedron"
#954 opened Oct 10, 2024 by JenkeScheen
1
Add necessary tooling for ingesting bespokefit parameters into OpenFE
#953 opened Oct 10, 2024 by IAlibay
QA New Openmmtools Release
#952 opened Oct 9, 2024 by mikemhenry
Two errors in minimal redundant network with Kartograph Mapper
#948 opened Oct 2, 2024 by AntoniaRabe
3
Live testing of PyMBAR4
#946 opened Sep 30, 2024 by jameseastwood
Rename results json files to something that points out that the results have finished.
#942 opened Sep 27, 2024 by IAlibay
Create script to track performance
#939 opened Sep 24, 2024 by mikemhenry
@mikemhenry
Konnektor: Respond to reviews
#936 opened Sep 16, 2024 by jameseastwood
@RiesBen @IAlibay
Trouble reconciling results from json with openfe gather --report raw
#925 opened Aug 28, 2024 by arjun-nufc
1
Document MultiStateSampler restart / recovery messages
#921 opened Aug 21, 2024 by IAlibay
Document supported version of key software
#920 opened Aug 13, 2024 by IAlibay
Capture standard out and standard error (as well as other logs)
#919 opened Aug 13, 2024 by mikemhenry
[docs] we should point out some example(s) on how to read out the trajectories from our output files
#916 opened Aug 5, 2024 by mikemhenry
1
Add nvidia-smi step to GPU runners
#913 opened Jul 29, 2024 by IAlibay
5
[meta] Membrane support in OpenFE Protocols
#911 opened Jul 29, 2024 by IAlibay
2
Konnektor - Integration
#908 opened Jul 26, 2024 by RiesBen
@RiesBen
Check Network test
#907 opened Jul 26, 2024 by RiesBen
@RiesBen
Add setting indicating simulation is a vacuum state
#904 opened Jul 23, 2024 by mikemhenry
Cron CI is failing due to timeout
#902 opened Jul 23, 2024 by IAlibay
@IAlibay
2D RMSD plots are unreadable at high replica counts
#900 opened Jul 23, 2024 by IAlibay
2
Remove openmmforcefields 13 gaff test code branches
#894 opened Jul 21, 2024 by IAlibay
Checkpoint restoration enhancement New feature or request
#887 opened Jul 18, 2024 by couteiral
3
Questions about softcore potential for vdW and electrostatic interactions question Further information is requested
#886 opened Jul 11, 2024 by freeenergylab
@IAlibay @hannahbaumann
1
Gather should support result.json.gz enhancement New feature or request priority:low
#885 opened Jul 10, 2024 by mikemhenry
1
PersesAtomMapper combined with minimal redundant networks can yield more than one edge/mapping connecting two ligands in a LigandNetwork question Further information is requested
#882 opened Jul 4, 2024 by dotsdl
5
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