Add TIP4P-EW #76
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Add TIP4P-EW #76
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j-wags
approved these changes
Oct 16, 2023
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Looks great @mattwthompson. Please update the README and this is good to merge.
Comment on lines
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| @pytest.mark.parametrize( | ||
| "water_model", | ||
| [ | ||
| "tip3p.offxml", | ||
| "tip3p_fb.offxml", | ||
| "tip4p_fb.offxml", | ||
| "tip4p_ew.offxml", | ||
| "opc3.offxml", | ||
| "opc.offxml", | ||
| ] | ||
| ) |
|
Thanks! |
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Resolves #73
Based on https://github.com/openmm/openmm/blob/116aed3927066b0a53eba929110d73f3dafb64bd/wrappers/python/openmm/app/data/tip4pew.xml