Skip to content

Issues: choderalab/alchemy

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

20 Open 11 Closed
20 Open 11 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Add a note that this repo has been deprecated
#69 opened Apr 30, 2017 by jchodera
Look into performance regression introduced by exceptions overhaul in 1.2.1
#66 opened Feb 6, 2017 by jchodera
4
Assign MIT License
#61 opened Nov 26, 2016 by jchodera
Add sanity checks to alchemical factory
#57 opened Nov 8, 2016 by Lnaden
Add support for atom-by-atom alchemical intermediate definition
#56 opened Nov 8, 2016 by Lnaden
Improve PME overlap by computing reciprocal-space exceptions
#48 opened Oct 7, 2016 by jchodera
8
There may be something wrong with alchemical angles
#34 opened May 26, 2016 by jchodera
Allow alchemical_bonds, angles, and torsions to be specified as False
#33 opened May 25, 2016 by jchodera
Fix alchemical pathway
#28 opened Mar 21, 2016 by jchodera
Enable support for all OpenMM GBSA models
#22 opened Jan 29, 2016 by jchodera
2
Proposed API for DualTopologyFactory
#21 opened Nov 30, 2015 by jchodera
16
Proposed API changes for alchemy 2.0
#17 opened Nov 15, 2015 by jchodera alchemy 2.0
@jchodera
15
Switch to versioneer
#14 opened Nov 13, 2015 by jchodera
Reduce test time on travis
#12 opened Nov 12, 2015 by jchodera
alchemy-dev conda package is not being pushed
#10 opened Nov 12, 2015 by jchodera
@jchodera
Rename context parameters from lambda_[name] to alchemy_[name] in release 2.0` enhancement
#9 opened Nov 11, 2015 by jchodera alchemy 2.0
Eliminate ligand_atoms and receptor_atoms in favor of a single alchemical_atoms
#6 opened Oct 17, 2015 by jchodera alchemy 2.0
Don't use openmm-dev with alchemy
#5 opened Oct 15, 2015 by jchodera
Add API to allow bonds, angles, and torsions to be alchemically softened
#4 opened Oct 15, 2015 by jchodera
Not sure why python 3.x is not building
#2 opened Sep 21, 2015 by jchodera
ProTip! Find all open issues with in progress development work with linked:pr.