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20 Open 35 Closed
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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! What’s not been updated in a month: updated:<2024-10-02.