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38 Open 16 Closed
38 Open 16 Closed
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Issues list

Add tests for different solvent box types for NECycling Protocol
#91 opened Sep 26, 2024 by IAlibay
Fail when multiple alchemical components are detected
#83 opened Sep 16, 2024 by ijpulidos
Atom shifting mapping for protein mutations
#82 opened Sep 16, 2024 by ijpulidos
@ijpulidos
Test insertion codes
#81 opened Sep 16, 2024 by ijpulidos
@ijpulidos
3
Refactor setup unit to work with protein mutation protocol
#77 opened Sep 16, 2024 by IAlibay
@ijpulidos
2
Change handling of alchemical molecules away from "alchemical_small_molecules"
#76 opened Sep 16, 2024 by IAlibay
Test cases for protein mutation protocol
#75 opened Sep 16, 2024 by ijpulidos
@ijpulidos
Create a ProteinMapping subclass
#74 opened Sep 16, 2024 by IAlibay
Allow for ProteinComponent as alchemical component
#73 opened Sep 16, 2024 by IAlibay
Update SetupUnit phase detection
#72 opened Sep 16, 2024 by IAlibay
Add duecredit
#71 opened Sep 13, 2024 by IAlibay
Support for different protein conformations in the protocol
#69 opened Sep 12, 2024 by ijpulidos 0.2.0
1
Try to document where the protocols are useful in projects
#68 opened Sep 12, 2024 by ijpulidos 0.2.0
Create test TestNonequilibriumCyclingProtocol that uses Gaussian random numbers to quickly generate analyzable test data component-protocol
#67 opened Sep 11, 2024 by jchodera
NonEquilibriumCyclingProtocol : Add ability to have multiple iterations/laps within a single CycleUnit? component-protocol enhancement New feature or request
#66 opened Sep 11, 2024 by dotsdl
1
Implement NEq switching by transforming current NEq Cycling enhancement New feature or request
#65 opened Sep 4, 2024 by ijpulidos 0.2.0
Failing test_unsampled_endstate_energies_GPU test
#63 opened Aug 27, 2024 by mikemhenry
Add systems, components and mapping validation when creating a protocol enhancement New feature or request
#54 opened Jul 26, 2024 by ijpulidos 0.2.0
@ijpulidos
Stabilize settings before release
#51 opened Jul 1, 2024 by ijpulidos 0.2.0
@ijpulidos
Allow passing a json file for forcefield parameters cache enhancement New feature or request
#50 opened Jun 25, 2024 by ijpulidos 0.2.0
1
Test against lastest OpenFF release instead of GAFF
#48 opened Jun 4, 2024 by ijpulidos 0.2.0
refactor HTF softcore_LJ to understand literals instead of bools enhancement New feature or request
#42 opened Mar 24, 2024 by ijpulidos
[NEQCycling] User defined LocalEnergyMinimizer steps
#41 opened Mar 19, 2024 by IAlibay
Enable settings for choosing partial charge generation method
#39 opened Mar 13, 2024 by ijpulidos
Setup Unit should work with different integrators enhancement New feature or request
#36 opened Mar 9, 2024 by ijpulidos 0.2.0
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