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OpenFreeEnergy
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openfe
The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Solvent padding description
#827
mattwthompson
opened
2 months ago
3
Request: AMD HIP Platform Support
#826
HiteSit
opened
2 months ago
9
TestOFECommandPlugin sometimes randomly fails
#825
richardjgowers
opened
2 months ago
2
Don't dump all results to std out
#824
mikemhenry
closed
2 months ago
3
fix to Protocol keys after off v2.1.1 bump in gufe base settings
#823
richardjgowers
closed
2 months ago
1
docs: fix links from top of each notebook
#822
richardjgowers
closed
2 months ago
1
added min hardware specs to install doc
#821
mikemhenry
closed
2 months ago
1
[enchancement] always write out a PDB of the system that has all atoms present
#820
IAlibay
opened
2 months ago
0
2 warnings when building docs
#819
mikemhenry
closed
2 months ago
2
CI is failing on NAGL tests with openff-nagl-base 0.3.7
#818
IAlibay
closed
2 months ago
1
Test rdkit mypy failure
#817
IAlibay
closed
2 months ago
2
Docker image tests are failing
#816
IAlibay
closed
2 months ago
1
including comments from #793
#815
RiesBen
closed
2 months ago
1
Issue 801 execution quickrun
#814
richardjgowers
closed
2 months ago
1
Add cookbook for gathering results using the Python API
#813
IAlibay
opened
2 months ago
0
docs setup intro page changes
#812
hannahbaumann
closed
2 months ago
1
FIx overlap matrix label issue
#811
IAlibay
closed
2 months ago
5
Switching function of mainline OpenFF force fields not used
#810
mattwthompson
opened
3 months ago
1
Non-bonded cutoffs of mainline OpenFF force fields not used
#809
mattwthompson
opened
3 months ago
4
Add alchemical network creation userguide page
#808
IAlibay
closed
2 months ago
2
docs: links in cookbook from nblink don't work
#807
richardjgowers
closed
3 months ago
2
MBAR overlap matrix sometimes wrong
#806
hannahbaumann
closed
2 months ago
7
User guide: Creating an alchemical network page
#805
IAlibay
closed
2 months ago
0
User Guide: CLI interface: move to simulation setup
#804
IAlibay
opened
3 months ago
0
User Guide: Working with networks of results page: gather & cinnabar tutorial
#803
IAlibay
opened
3 months ago
0
Lower priority: User guide: making quickrun run with slurm as a cookbook
#802
IAlibay
opened
3 months ago
0
User guide: Add execution quickrun page (primary page)
#801
IAlibay
closed
2 months ago
0
User guide: Simulation setup: introduction limit to first sentence + add simple schematic
#800
IAlibay
closed
2 months ago
0
cli: plan afe-network command
#799
richardjgowers
opened
3 months ago
0
cli: plan-md command
#798
richardjgowers
opened
3 months ago
0
Update CLI help docs
#797
IAlibay
closed
3 months ago
1
[docs] + [cli] openfe atommapping
#796
IAlibay
opened
3 months ago
3
[docs] Title headings don't allow for easy differentiation
#795
IAlibay
opened
3 months ago
0
[docs] Minimum hardware specs
#794
IAlibay
closed
2 months ago
1
userguide: ligand networks - extra review comments
#793
IAlibay
closed
2 months ago
0
userguide: detailed multistate and structural analysis pages
#792
IAlibay
opened
3 months ago
1
userguide: breaking up text sections with pictures and code snippets
#791
IAlibay
closed
2 months ago
0
userguide: Alchemical networks "representation of a simulation" title may not be correct
#790
IAlibay
closed
2 months ago
0
Userguide setup: defining R(B/H)FE calculations
#789
IAlibay
closed
2 months ago
1
Improving userguide introduction
#788
IAlibay
opened
3 months ago
0
Docs protocol cycles results
#787
richardjgowers
closed
2 months ago
0
[wip] RFE Protocol analysis docs
#786
richardjgowers
closed
3 months ago
0
docs: chemical system theory
#785
richardjgowers
closed
2 months ago
1
Tutorials: "view on github" link goes to the wrong location
#784
IAlibay
closed
2 months ago
0
docs: working with individual results page
#783
richardjgowers
closed
2 months ago
3
Clean up tutorials
#782
IAlibay
closed
3 months ago
1
Tutorials: MD and AFE Protocols
#781
IAlibay
closed
3 months ago
1
docs ligand networks
#780
RiesBen
closed
3 months ago
1
Update fetch results
#779
richardjgowers
closed
3 months ago
3
cli: fetch-rbfe-results outdated
#778
richardjgowers
closed
3 months ago
1
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