Add basic example with sample files #58
Open
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
I'm not sure what's going on. I just told it to rerun all checks, but I'm not convinced it's really doing anything. |
|
Looks it it never really ran the checks either again? |
|
Any updates/luck with running these checks? |
|
Updated this PR into the latest commit in @peastman let me know if you have any other feedback on this PR! The checks appear to be at the "Expected" stage for some reason. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Address #49 : Providing a basic example script for running the plumed-openmm plugin in a basic metadynamics simulation.
The script
examples/basic-example/plumed-metad-sim.pyis a single script contains reads in a system, state, and topology and runs a metadynamics simulation using the PLUMED scripting language to define collective variables. A sample output file from PLUMED,colvar, is also included.The subdirectory
basic-examplewas created to prevent future confusion if other more advanced examples get added.