Update the tutorial for OpenMM 8.0 #85
Draft
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
Contributor
raimis
commented
Oct 25, 2022
•
raimis
commented
- Install MambaForge explicitly
- Update to OpenMM 8.0beta
- Remove the fix for Setting velocities trigger an exception #61
raimis
changed the title
RaulPPelaez
reviewed
May 2, 2023
Comment on lines
+85
to
+95
| "# Note: at the moment only the beta releases work correctly.\n", | ||
| "!mamba install -q \\\n", | ||
| " -c conda-forge/label/openmm_rc \\\n", | ||
| " -c conda-forge/label/openmm-torch_rc \\\n", | ||
| " -c conda-forge \\\n", | ||
| " openmm==8.0.0beta \\\n", | ||
| " openmm-torch==1.0beta \\\n", | ||
| " nnpops==0.2 \\\n", | ||
| " torchani==2.2.2 \\\n", | ||
| " openmmtools \\\n", | ||
| " &> /dev/null # Comment this line to see a log" |
There was a problem hiding this comment.
This should be good to go with a some changes here, right?
I guess removing the channels and the betas should do the trick, also nnpops to 0.5?
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Outdated suggestions cannot be applied.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.