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Expand library of predefined solvents #4

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timbernat opened this issue Nov 17, 2023 · 0 comments
Open

Expand library of predefined solvents #4

timbernat opened this issue Nov 17, 2023 · 0 comments
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enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s)

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Currently, the only solvent defined in openfftools.solvation.solvents is TIP3P water; would like to expand this library in the future to include charged structural SDF files for many common small-molecule solvents (e.g. ethanol, DCM, toluene, etc)
@timbernat timbernat added enhancement New feature or request planned-feature Changes or additons which are planned by the developer(s) labels Nov 17, 2023
@timbernat timbernat self-assigned this Nov 17, 2023
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