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Hydrating/solvating a model explicitly? #12

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logsdail opened this issue Mar 20, 2020 · 1 comment
Open

Hydrating/solvating a model explicitly? #12

logsdail opened this issue Mar 20, 2020 · 1 comment
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enhancement help wanted

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@logsdail
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Can we automate the procedure of solvating a molecule/system, say e.g. whole system is space available (molecule) or maybe just around an adsorbate (surface, zeolite)?
@logsdail
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@hthomas0 is this issue effectively solved if one uses the ASE function to add ligands randomly? I wonder if there is anything more that needs to be said/written as wrapper code?

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