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choderalab
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alchemy
Alchemical tools for OpenMM
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Removed travis CI config file
#71
mikemhenry
closed
3 years ago
0
Retire alchemy
#70
Lnaden
closed
7 years ago
2
Add a note that this repo has been deprecated
#69
jchodera
opened
7 years ago
0
Pin conda-build to 2.1.5 until they fix it
#68
Lnaden
closed
7 years ago
0
Fix reaction field alchemical treatment
#67
jchodera
closed
7 years ago
1
Look into performance regression introduced by exceptions overhaul in 1.2.1
#66
jchodera
opened
7 years ago
4
Unpin conda-build version
#65
Lnaden
closed
7 years ago
1
Unpin conda-build from 2.0.1 to fix travis
#64
jchodera
closed
7 years ago
2
[WIP] Add support for alchemically-modified CustomGBForces
#63
jchodera
opened
7 years ago
3
Clean up README
#62
jchodera
closed
7 years ago
0
Assign MIT License
#61
jchodera
opened
7 years ago
0
Update version to 1.2.4
#60
jchodera
closed
7 years ago
1
Change default lambda_restraints to 1.0
#59
andrrizzi
closed
7 years ago
2
Set default softcore_beta to 0.0
#58
andrrizzi
closed
7 years ago
0
Add sanity checks to alchemical factory
#57
Lnaden
opened
7 years ago
0
Add support for atom-by-atom alchemical intermediate definition
#56
Lnaden
opened
7 years ago
0
Update release number; fix openmmtools dependency
#55
jchodera
closed
7 years ago
0
Update version to 1.2.2 for bugfix release
#54
jchodera
closed
8 years ago
0
Fix travis md5 miniconda issue
#53
jchodera
closed
8 years ago
0
Fix interaction groups
#52
jchodera
closed
8 years ago
0
python 3.x issues
#51
jchodera
closed
8 years ago
3
[WIP] Add benchmarking script
#50
jchodera
closed
8 years ago
1
Add Zenodo DOI badge to README
#49
jchodera
closed
8 years ago
0
Improve PME overlap by computing reciprocal-space exceptions
#48
jchodera
opened
8 years ago
8
Test direct and reciprocal space energies
#47
andrrizzi
closed
8 years ago
6
Fix PME direct-space and add host-guest overlap test
#46
jchodera
closed
8 years ago
11
Direct-space PME contribution incorrect if alpha_ewald = 0
#45
jchodera
closed
8 years ago
0
Update version number to 1.3.0
#44
jchodera
closed
8 years ago
0
Update as critical bugfix release instead
#43
jchodera
closed
8 years ago
0
Update changelog
#42
jchodera
closed
8 years ago
0
Overhaul treatment of nonbonded exceptions
#41
andrrizzi
closed
8 years ago
21
Update travis to deal with 'conda build' 2.0 changes
#40
jchodera
closed
8 years ago
0
[WIP] Overhaul treatment of nonbonded exceptions
#39
jchodera
closed
8 years ago
5
Add more testing to catch subtle bugs
#38
jchodera
closed
8 years ago
8
Merge alchemy and init?
#37
bas-rustenburg
closed
8 years ago
7
Citeable releases
#36
bas-rustenburg
closed
8 years ago
12
HybridTopologyFactory
#35
juliebehr
closed
8 years ago
9
There may be something wrong with alchemical angles
#34
jchodera
opened
8 years ago
0
Allow alchemical_bonds, angles, and torsions to be specified as False
#33
jchodera
opened
8 years ago
0
Correct build not being uploaded to alchemy-dev conda package
#32
jchodera
closed
8 years ago
1
Minor tweak
#31
jchodera
closed
8 years ago
0
[WIP] Expose softcore parameters and improve default choices.
#30
jchodera
closed
8 years ago
6
Change conda-recipe requirements to use -dev omnia packages
#29
jchodera
closed
8 years ago
0
Fix alchemical pathway
#28
jchodera
opened
8 years ago
0
Different Alchemical Transformations of Multiple Atom Groups?
#27
sstolzenberg
closed
8 years ago
1
Bump version to 1.1.4
#26
jchodera
closed
8 years ago
0
Speed up travis tests!
#25
jchodera
closed
8 years ago
1
Fix bug in alchemical_bonds=True use
#24
jchodera
closed
8 years ago
1
Bond force expects 3 particles in bond
#23
pgrinaway
closed
8 years ago
3
Enable support for all OpenMM GBSA models
#22
jchodera
opened
8 years ago
2
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