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Add example showing how to add restraints

Open jchodera opened this issue 3 years ago • 3 comments

This suggestion is from twitter: image

jchodera avatar Feb 14 '22 17:02 jchodera

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

apayne97 avatar Apr 19 '23 21:04 apayne97

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?

peastman avatar Apr 19 '23 22:04 peastman

@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?

jchodera avatar Apr 22 '23 13:04 jchodera