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Adding and updating water models

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@j-wags j-wags released this 16 Jun 20:37
· 161 commits to main since this release
2023.06.0
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Learn about vigilant mode.

This release adds opc-1.0.1.offxml, standardizing the use of the string "kilocalorie_per_mole". It also adds tip3p-fb-1.1.0.offxml, which fixes a unit error in the geometric constraints and adds additional ion parameters. Finally, it adds opc3-1.0.0.offxml and tip4p_fb-1.0.0.offxml.

See docs/water-models.md for more information, and the scripts/ directory for the code to regenerate the force field files.

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