Skip to content

Issues: hits-mbm-dev/kimmdy

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

28 Open 152 Closed
28 Open 152 Closed
Author
Filter by author
Label
Filter by label
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Milestones
Filter by milestone
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 hydrolysis as example reaction plugin Priority
#426 opened Apr 17, 2024 by jmbuhr
@jmbuhr
fix: slow growth parameter changes ignores some nb pairs
#421 opened Mar 25, 2024 by ehhartmann
feat: jobscript slurm options part of the config
#419 opened Mar 25, 2024 by jmbuhr
@jmbuhr
1
analysis trjcat gro doesn't match xtc bug Something isn't working
#416 opened Mar 21, 2024 by KRiedmiller
radical_population analysis zero div error bug Something isn't working
#412 opened Mar 18, 2024 by KRiedmiller
CG test system not running Priority
#407 opened Mar 5, 2024 by ehhartmann
2 tasks
Collagen fibril test system not running Priority
#405 opened Mar 5, 2024 by ehhartmann
5 of 8 tasks
@ehhartmann
Ethyl test system not running Priority
#404 opened Mar 5, 2024 by ehhartmann
5 of 8 tasks
@ehhartmann
1
kimmdy logfile linking hardcoded
#400 opened Mar 1, 2024 by ehhartmann
undefined module in tutorial
#398 opened Mar 1, 2024 by jmbuhr
1
Parse aminoacids.rtp bondedtypes information
#386 opened Feb 26, 2024 by ehhartmann
hat_reaction changing kmc type not intuitive
#385 opened Feb 23, 2024 by emerbitz
4
Amino acid histidine not correctly handled by KIMMDY
#384 opened Feb 23, 2024 by emerbitz
4
topology removes ifdef posres
#381 opened Feb 23, 2024 by KRiedmiller
topology.find_radical() naming is misguiding
#374 opened Feb 20, 2024 by ehhartmann
Apply_recipe task info should write whether the printed numbers are ix or id
#372 opened Feb 19, 2024 by ehhartmann
Pass bond parameters from topology to homolysis plugin
#368 opened Feb 15, 2024 by ehhartmann
check defaults for analysis tools from python and command line papercut Bug without major malfunctions
#363 opened Feb 9, 2024 by jmbuhr
@jmbuhr
KIMMDY has problems with molecules that are not in amberff99sb Priority
#359 opened Jan 31, 2024 by ehhartmann
9
aggregate_reactions hangs bug Something isn't working Priority
#355 opened Dec 21, 2023 by KRiedmiller
4
todo
#343 opened Dec 8, 2023 by jmbuhr
1 of 3 tasks
Single HAT reaction overwrites input files
#339 opened Nov 29, 2023 by ehhartmann
1
Parameterization plugins don't know their task directory
#337 opened Nov 16, 2023 by ehhartmann
3
Gromacs restart flawed
#335 opened Nov 16, 2023 by ehhartmann
5
Concept of time enhancement New feature or request
#287 opened Oct 5, 2023 by KRiedmiller
1
ProTip! Updated in the last three days: updated:>2024-05-10.