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Polarizable water in OpenMM #8
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I think this could be a helpful addition of polarizable models. In my opinion, I don't think it has to be a particularly exotic example like a pore, but just showing what a polarizable XML looks like, how to work with a mb-compound-that-becomes-polarizable? |
Yeah this would be just a box of water. |
imo a separate example |
Yeah I think a separate example would be more appropriate. Maybe we should rename the water box examples. |
It was mentioned in the meeting the other day that it would be nice to have various water models. I have a OpenMM workflow for some polarizable models that I think would be a good addition.
Question is, should this exist as its own repo, or should the
water-box
workflow be expanded upon?The text was updated successfully, but these errors were encountered: