OpenFreeEnergy / OpenFreeEnergy/openfe
Espaloma parameters are not loaded correctly.
@IAlibay is already working on this.
Since May 21, 2026.
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- Python
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Description
Dear OpenFE Developer.
Thank you for your useful OpenFE code.
Recently, I am trying espaloma parameters to apply self-fine-tuned MLFF.
To begin with, I tried to use latest espaloma parameter (https://github.com/choderalab/espaloma/releases/tag/0.4.0).
As a result, following output was shown.
On the other hand, through the simple usage (e.g. https://docs.espaloma.org/en/latest/deploy.html), espaloma parameter could be applyed without such error log.
Could you please check if there are any issues with incorporating Espaloma into the OpenFF system build?
Best regards.
openfe quickrun network_setup/transformations/easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json -o results/easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex.json -d results/easy_rbfe_lig_ejm_31_complex_lig_ejm_42_complex
Loading file...
Planning simulations for this edge...
Starting the simulations for this edge...
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
'utf-8' codec can't decode byte 0x80 in position 64: invalid start byte
Done with all simulations! Analyzing the results....
Here is the result:
dG = None ± None
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