Skip to content

Issues: openmm/openmm-ml

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 30 Closed
20 Open 30 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

Generate Protein - Ligand System
#81 opened May 21, 2024 by entropybit
5
Interface to AIMNet2 enhancement New feature or request
#63 opened Oct 24, 2023 by peastman
5
Installing openmm-ml does not install nnpops
#54 opened Apr 28, 2023 by jchodera
3
createMixedSystem() for switching a whole waterbox
#52 opened Mar 21, 2023 by JohannesKarwou
5
NaNs when using torchani
#50 opened Mar 17, 2023 by peastman
11
Feature request: Interface with NEQUIP
#48 opened Dec 22, 2022 by asedova
3
Add installation instructions to README
#46 opened Dec 13, 2022 by jchodera
1
Error with addExclusion()
#38 opened Sep 5, 2022 by JohannesKarwou
4
Models requiring more information
#30 opened Jun 9, 2022 by peastman
2
Errors with ANI
#23 opened Feb 16, 2022 by peastman
14
How is openmm-ml supposed to work with NNPOps
#19 opened Jan 21, 2022 by jchodera
1
Supported NNP architectures
#17 opened Nov 10, 2021 by raimis
2 of 6 tasks
ML intermolecular interactions between the ML and MM subregions of the system
#16 opened Nov 3, 2021 by jeherr
17
Create a README with information on how to use this (or where the docs live)
#15 opened Oct 25, 2021 by jchodera
1
Allow use of NNPOps when creating an ANIForce enhancement New feature or request
#14 opened Sep 17, 2021 by jchodera
Make openmm-ml conda-forge installable
#13 opened Sep 17, 2021 by jchodera
Set up continuous integration for openmm-ml
#9 opened Mar 26, 2021 by jchodera
1
Error when trying to create mixed system
#6 opened Mar 15, 2021 by victorprincipe
Use the MolSSI cookiecutter to initialize the structure of this repo
#3 opened Feb 20, 2021 by jchodera
How should we document this repo? documentation Improvements or additions to documentation
#2 opened Feb 20, 2021 by jchodera
3
ProTip! Type g i on any issue or pull request to go back to the issue listing page.