openmm / openmm-cookbook

The OpenMM Cookbook and Tutorials
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Add example showing how to add restraints #5

Open jchodera opened 2 years ago

jchodera commented 2 years ago

This suggestion is from twitter: image

apayne97 commented 1 year ago

this exists, no? https://github.com/openmm/openmm-cookbook/blob/main/notebooks/cookbook/Restraining%20Atom%20Positions.ipynb

peastman commented 1 year ago

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 commented 1 year ago

@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?