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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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Fix the type hint for the force field settings
#88
jthorton
opened
2 days ago
1
`NonEquilibriumCyclingSettings` can not be round tripped to JSON
#87
jthorton
opened
2 days ago
0
Fix GPU CI
#86
IAlibay
closed
2 days ago
2
[WIP] Fixing CI
#85
IAlibay
closed
3 days ago
1
Update OEChem license decrypting
#84
IAlibay
closed
3 days ago
0
Fail when multiple alchemical components are detected
#83
ijpulidos
opened
5 days ago
0
Atom shifting mapping for protein mutations
#82
ijpulidos
opened
5 days ago
0
Test insertion codes
#81
ijpulidos
opened
5 days ago
0
Write some negative control tests (expected failures)
#80
ijpulidos
opened
5 days ago
0
Test convergence for capped AAs mutation
#79
ijpulidos
opened
5 days ago
0
Test capped AAs for protein mutation protocol
#78
ijpulidos
opened
5 days ago
0
Rewwrite combine_topology to work for protein mutations
#77
IAlibay
opened
5 days ago
0
Change handling of alchemical molecules away from "alchemical_small_molecules"
#76
IAlibay
opened
5 days ago
0
Test cases for protein mutation protocol
#75
ijpulidos
opened
5 days ago
0
Create a ProteinMapping subclass
#74
IAlibay
opened
5 days ago
0
Allow for ProteinComponent as alchemical component
#73
IAlibay
opened
5 days ago
0
Update SetupUnit phase detection
#72
IAlibay
opened
5 days ago
0
Add duecredit
#71
IAlibay
opened
1 week ago
0
NonEquilibrium switching protocol implementation
#70
ijpulidos
opened
1 week ago
1
Support for different protein conformations in the protocol
#69
ijpulidos
opened
1 week ago
1
Try to document where the protocols are useful in projects
#68
ijpulidos
opened
1 week ago
0
Create test TestNonequilibriumCyclingProtocol that uses Gaussian random numbers to quickly generate analyzable test data
#67
jchodera
opened
1 week ago
0
`NonEquilibriumCyclingProtocol` : Add ability to have multiple iterations/laps within a single `CycleUnit`?
#66
dotsdl
opened
1 week ago
1
Implement NEq switching by transforming current NEq Cycling
#65
ijpulidos
opened
2 weeks ago
0
Weekly gpu ci
#64
ijpulidos
closed
3 days ago
0
Failing `test_unsampled_endstate_energies_GPU` test
#63
mikemhenry
opened
3 weeks ago
0
add gpu ci
#62
mikemhenry
closed
3 weeks ago
0
Add protein-ligand complex testing
#61
ijpulidos
closed
1 month ago
1
Add ability to defer minimization from SetupUnit to CycleUnit(s)
#60
dotsdl
closed
1 month ago
5
Remove perses references in docs
#59
ijpulidos
closed
1 month ago
0
Initial quick support for pydantic 2 (>=1.10.17)
#58
ijpulidos
closed
1 month ago
4
Release 0.1.0
#57
ijpulidos
closed
1 month ago
0
Removing unnecessary file left from cookiecutter.
#56
ijpulidos
closed
1 month ago
0
Validate systems, components and mapping when creating protocol
#55
ijpulidos
opened
1 month ago
1
Add systems, components and mapping validation when creating a protocol
#54
ijpulidos
opened
1 month ago
0
Protocol as inputs instead of settings
#53
IAlibay
closed
1 month ago
1
[pre-commit.ci] pre-commit autoupdate
#52
pre-commit-ci[bot]
closed
3 days ago
0
Stabilize settings before release
#51
ijpulidos
opened
2 months ago
0
Allow passing a `json` file for forcefield parameters cache
#50
ijpulidos
opened
2 months ago
1
Charge handling -- Partial charges settings and charge transformation support
#49
ijpulidos
closed
1 month ago
6
Test against lastest OpenFF release instead of GAFF
#48
ijpulidos
opened
3 months ago
0
Allow for partial charge method setting specification
#47
ijpulidos
closed
1 month ago
5
[DNM] Feature noneq cycling extends
#46
mikemhenry
opened
5 months ago
1
Changes needed in support of `alchemiscale-fah`
#45
dotsdl
closed
2 months ago
4
Enable extending NonEquilibriumCyclingProtocols
#44
ianmkenney
opened
5 months ago
10
[pre-commit.ci] pre-commit autoupdate
#43
pre-commit-ci[bot]
closed
5 months ago
0
refactor HTF `softcore_LJ` to understand literals instead of bools
#42
ijpulidos
opened
6 months ago
0
[NEQCycling] User defined LocalEnergyMinimizer steps
#41
IAlibay
opened
6 months ago
0
Protocols inputs to Units instead of using `Settings`
#40
ijpulidos
closed
1 month ago
1
Enable settings for choosing partial charge generation method
#39
ijpulidos
opened
6 months ago
0
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