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Add example showing how to add restraints #5

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jchodera opened this issue Feb 14, 2022 · 3 comments
Open

Add example showing how to add restraints #5

jchodera opened this issue Feb 14, 2022 · 3 comments

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@jchodera
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jchodera commented Feb 14, 2022

This suggestion is from twitter:
image

@peastman
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Maybe the idea is to apply restraints based on a collective variable? @jchodera do you have any insight on what the poster had in mind?

@jchodera
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@peastman : That's my guess: Definition restraints on collective variables.

The Plumed package has much better documentation and sophisticated ways of doing this, though. I wonder if a more complete tutorial on using Plumed with OpenMM might be useful?

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