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Add tutorial for MD simulations #97

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Merged
richardjgowers merged 12 commits into from
Mar 27, 2024
Merged

Add tutorial for MD simulations #97

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08fa3f0
Add plain MD tutorial
hannahbaumann Feb 16, 2024
d2afb22
Change loc MD tutorial
hannahbaumann Feb 16, 2024
b0a429d
Add openfe quickrun explanation
hannahbaumann Mar 1, 2024
5abd063
small fix
hannahbaumann Mar 1, 2024
508fff1
changes addressing review comments
hannahbaumann Mar 4, 2024
673c80b
small fixes
hannahbaumann Mar 4, 2024
7acd3de
small fixes
hannahbaumann Mar 5, 2024
1ab80eb
Update plain_md.ipynb
IAlibay Mar 6, 2024
8a519b6
Merge pull request #116 from OpenFreeEnergy/test-table
hannahbaumann Mar 7, 2024
f9b3e6a
Add files via upload
RiesBen Mar 22, 2024
9788b9e
Update plain_md.ipynb
RiesBen Mar 22, 2024
da1a8bb
Update plain_md.ipynb
RiesBen Mar 22, 2024
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30 changes: 30 additions & 0 deletions openmm_md/assets/benzene.sdf
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Original file line number Diff line number Diff line change
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benzene
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M END
$$$$
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