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OpenFreeEnergy
The Open Free Energy toolkit
Hi, I tried to run openFE tutorial on my laptop and everything worked just fine, but when I tried to run it on our cluster I faced an issue. On...
see https://github.com/OpenFreeEnergy/openfe/issues/851#issuecomment-2109129135
Hey @IAlibay @mikemhenry, For small molecules, can we now using customized force fields provided by users like myself, other than gaff or espaloma? Thanks
In fixng this issue https://github.com/OpenFreeEnergy/openfe/issues/843 here https://github.com/OpenFreeEnergy/openfe/pull/733 I realized that we need to update the showcase to point to our new one. This means we need a new home for...
- Add @Yoshanuikabundi - Fix doi - Update version Checklist * [ ] Added a ``news`` entry ## Developers certificate of origin - [x] I certify that this contribution is...
We're seeing convergence issues on very innocuous transformations when using PyMBAR 4, e.g. lig_ejm_31 to lig_ejm_50 from the tyk2 set. We'll need to dig into it and work out why...
The CLI has an `atommapping` option which seems to no longer be advertised in when calling `openfe --help`. However it is present in the docs: https://docs.openfree.energy/en/latest/guide/cli/cli_basics.html 1. Should `atommaping` be...
Follow-up from https://github.com/OpenFreeEnergy/openfe/pull/841#pullrequestreview-2022068366
Hi all, I was wondering if is possible to add the support for the AMD HIP platform. Specifically OpenMM already is able to work on HIP platforms installing a specific...
## Developers certificate of origin - [x] I certify that this contribution is covered by the MIT License [here](https://github.com/OpenFreeEnergy/openfe/blob/main/LICENSE) and the **Developer Certificate of Origin** at .