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shirtsgroup/physical_validation
shirtsgroup/physical_validation PublicPhysical validation of molecular simulations
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gromacs/gromacs
gromacs/gromacs PublicPublic/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
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MobleyLab/waterNES
MobleyLab/waterNES PublicWorkflows to calculate relative free energies using non-equilibrium switching for buried water molecules
Python 1
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jupyter-minimal-mistakes
jupyter-minimal-mistakes PublicAction which turns Jupyter notebooks into Markdown posts to be used with the Minimal Mistakes Jekyll theme
Jupyter Notebook 6
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