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Polarizable water in OpenMM #8

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rmatsum836 opened this issue Jul 18, 2019 · 4 comments
Open

Polarizable water in OpenMM #8

rmatsum836 opened this issue Jul 18, 2019 · 4 comments

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@rmatsum836
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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?

@ahy3nz
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ahy3nz commented Jul 18, 2019

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?

@rmatsum836
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Yeah this would be just a box of water.

@mattwthompson
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Question is, should this exist as its own repo, or should the water-box workflow be expanded upon?

imo a separate example

@justinGilmer
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Yeah I think a separate example would be more appropriate. Maybe we should rename the water box examples. water-box-spce
water-box-polarizable?

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