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endstate_correction Public
Endstate corrections from MM to QML potential
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endstate_corrections_data Public
Contains the original data and notebooks to reproduce the work published in [placeholder-doi]
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sublime_sphinx_guide Public
Forked from GlennJLea/sublime_sphinx_guideSublime and Sphinx Guide
Python UpdatedJun 2, 2022 -
pkasolver-data Public
Data repository for pkasolver
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tf_routes Public
Forked from jalhackl/tf_routesMutation Routes for Transformato
Jupyter Notebook MIT License UpdatedFeb 24, 2022 -
transformato-systems Public
CHARMM-GUI systems for solvation free energy
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wiederm.github.io Public
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
JavaScript MIT License UpdatedNov 22, 2021 -
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learning-free-energies Public
Data repository for the manuscript `Teaching free energy calculations to learn from experimental data`
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ghost_parameters Public
Transforms a topology and parameter with dummy atoms in such a way that the dummy group does not influence the geometry of the real atoms
Rich Text Format MIT License UpdatedAug 21, 2019 -
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