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OpenFreeEnergy
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feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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[DNM] Feature noneq cycling extends
#46
mikemhenry
closed
1 week ago
2
Changes needed in support of `alchemiscale-fah`
#45
dotsdl
closed
4 months ago
4
Enable extending NonEquilibriumCyclingProtocols
#44
ianmkenney
opened
7 months ago
13
[pre-commit.ci] pre-commit autoupdate
#43
pre-commit-ci[bot]
closed
7 months ago
0
refactor HTF `softcore_LJ` to understand literals instead of bools
#42
ijpulidos
opened
7 months ago
0
[NEQCycling] User defined LocalEnergyMinimizer steps
#41
IAlibay
opened
7 months ago
0
Protocols inputs to Units instead of using `Settings`
#40
ijpulidos
closed
3 months ago
1
Enable settings for choosing partial charge generation method
#39
ijpulidos
opened
8 months ago
0
Support version 1.0 for openfe and gufe
#38
ijpulidos
closed
5 months ago
7
added .git-blame-ignore-revs to make git blame better
#37
mikemhenry
closed
8 months ago
3
Setup Unit should work with different integrators
#36
ijpulidos
opened
8 months ago
0
Adding pre-commit-ci
#35
ijpulidos
closed
8 months ago
3
Integrate code formatting pre-commit hooks in CI
#34
ijpulidos
opened
8 months ago
0
[WIP] update for OFE 1.0rc0
#33
IAlibay
closed
6 months ago
1
Migrate tests for "new" HTF features
#32
IAlibay
closed
8 months ago
2
Changes to support `openfe` 1.0, `gufe` 1.0
#31
dotsdl
closed
4 months ago
4
Not requiring perses for testing hybrid topology implementation
#30
ijpulidos
opened
8 months ago
0
Miscellaneous HTF improvements
#29
ijpulidos
opened
8 months ago
1
port openfe version of LambdaProtocol into feflow
#28
richardjgowers
closed
8 months ago
0
port test for HTF r_cutoff bug
#27
richardjgowers
closed
8 months ago
1
Htf migration openfe patches
#26
richardjgowers
closed
8 months ago
0
Protocol : Times Square Sampling
#25
dotsdl
opened
9 months ago
0
HTF migration
#24
ijpulidos
closed
8 months ago
2
Update system creation to allow for setting barostat frequency
#23
IAlibay
closed
5 months ago
0
Migrate openmm specific settings from upstream
#22
ijpulidos
opened
11 months ago
0
Add self-hosted GPU workflow in CI
#21
ijpulidos
closed
2 months ago
3
WIP -- testing common small molecule transformations
#20
ijpulidos
closed
3 months ago
0
Include support for charge changing transformations
#19
ijpulidos
closed
3 months ago
1
Add duecredit support
#18
IAlibay
opened
11 months ago
0
Add user selection of charge backends
#17
IAlibay
opened
11 months ago
0
[WIP] Settings model with both pydantic 1 and 2 support
#16
ijpulidos
closed
3 months ago
2
Implement ATM protocol
#15
ijpulidos
opened
11 months ago
0
Support pydantic 2
#14
ijpulidos
closed
3 months ago
2
Support openfe 0.14
#13
ijpulidos
closed
11 months ago
6
Remove defaults from test_env.yaml
#12
mikemhenry
closed
11 months ago
1
Support openfe 0.14
#11
ijpulidos
closed
11 months ago
0
Cleaning imports and adding dependencies
#10
ijpulidos
closed
11 months ago
2
Clean up deps before conda-forge release
#9
mikemhenry
closed
11 months ago
0
Integrate REST capable HTF from perses into FEflow
#8
ijpulidos
opened
1 year ago
1
Protein mutation protocol implementation
#7
ijpulidos
opened
1 year ago
2
Alchemical settings migration
#6
ijpulidos
opened
1 year ago
0
Extend protocols results with helpful quantities for analysis
#5
ijpulidos
opened
1 year ago
2
NEq cycling rebase
#4
ijpulidos
closed
1 year ago
3
Splitting out SetupUnit from SimulationUnit in NonEquilibriumCyclingProtocol
#3
dotsdl
closed
1 year ago
4
Add `extends` support to the `NonEquilibriumCyclingProtocol`
#2
dotsdl
opened
1 year ago
1
Migrate Nonequilibrium cycling protocol from perses
#1
ijpulidos
closed
1 year ago
0
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