choderalab alchemy issues

choderalab / alchemy

Alchemical tools for OpenMM

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issues

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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 8 years ago
0
Update version to 1.2.4

#60 jchodera closed 8 years ago
1
Change default lambda_restraints to 1.0

#59 andrrizzi closed 8 years ago
2
Set default softcore_beta to 0.0

#58 andrrizzi closed 8 years ago
0
Add sanity checks to alchemical factory

#57 Lnaden opened 8 years ago
0
Add support for atom-by-atom alchemical intermediate definition

#56 Lnaden opened 8 years ago
0
Update release number; fix openmmtools dependency

#55 jchodera closed 8 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