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Luthaf
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Dec 10, 2025
HaoZeke
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Jan 31, 2026
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Awesome, thanks @PicoCentauri
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We have to add the recent changes like variants before we release |
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Yup and get these on the channel (would be OK being a recipe maintainer BTW?) |
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Yes sure. |
Co-authored-by: Guillaume Fraux <guillaume.fraux@epfl.ch>
Luthaf
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Mar 18, 2026
| cmake .. \ | ||
| -DCMAKE_PREFIX_PATH="$CMAKE_PREFIX_PATH" \ | ||
| -DTorch_DIR=$TORCH_PREFIX \ | ||
| -DGMX_METATOMIC=AUTO |
docs/src/engines/gromacs.rst
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| Below is a example input file for an ML/MM simulation of an alanin dipeptide in water, | ||
| using a metatomic model for the peptide and a classical force field for the water | ||
| molecules. For a detailed example we refer to the `chapter in the atomistic cookbook | ||
| <TODO>`_. |
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Should we wait for this before we merge here?
Luthaf
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Mar 19, 2026
| on a subgroup (ML/MM) with interatomic potentials in the metatomic format. | ||
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| How to install the code | ||
| ^^^^^^^^^^^^^^^^^^^^^^^ |
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Could you add a section on how to get the code from conda, and how to pick the correct build?
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Yes same as for lammps. I will ad tomorrow
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Added installation instructions for the GROMACS engine.
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