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## Personal Details
**Name**: Justin Ngai
**Major**: CS
**Year in Cornell & Expected graduation date:** Final semester M.Eng, expected Dec 2023 (Cornell Class of 2023, B.A in CS)
**Relevan…
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I tried testing the QE example code ([qe_gpu_online_al_example.py](https://github.com/ulissigroup/finetuna/blob/main/examples/quantum_espresso/qe_gpu_online_al_example.py)). However, Python quickly ex…
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**Configuration Change:**
Anonymous community feedback 2023-06-13.
- [x] Disable license warnings. Which licenses are risky is a matter of opinion.
- [x] Add an explanation of the "combined…
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Hi developers of openmm-ml,
I was trying to run a small MD simulation completely based on `ani2x` potentials but the system fails to be created at the `potential.createSystem(modeller.topology)` st…
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I was trying to adapt the code to allow for more specific customisation of hybrid systems which allow ML potential for the protein and ligand, while using MM potentials for the solvent due to the VRAM…
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Is there an easy way to integrate ani2x for ml/mm potentials in this workflow? I'm digging around and seeing some implementations in "plain" openmm, but not sure how thatd translate here.
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貼吧活動：(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
- Colla…
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I've found the very helpful [function](https://github.com/uf3/uf3/blob/d9cac01e8e153663e1164f68e2f8a091acfa3c75/uf3/forcefield/lammps.py#L218C1-L218C1) to tabulate fitted potentials for `pair_style ta…
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Hi @rohskopf ,
I am a bit surprised to see
* virtualenv
* Cython
in the dependencies - are these required?
Best,
Jan
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I'd like to propose we consider bringing in @egallicc's excellent Alchemical Transfer Method (ATM) plugin into the main OpenMM repo.
ATM has now been extensively validated for computing absolute ([…