-
Notifications
You must be signed in to change notification settings - Fork 2
Initial 2026 workshop details #110
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Open
Yoshanuikabundi
wants to merge
4
commits into
main
Choose a base branch
from
2026-workshop-details
base: main
Could not load branches
Branch not found: {{ refName }}
Loading
Could not load tags
Nothing to show
Loading
Are you sure you want to change the base?
Some commits from the old base branch may be removed from the timeline,
and old review comments may become outdated.
Open
Changes from all commits
Commits
Show all changes
4 commits
Select commit
Hold shift + click to select a range
File filter
Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
There are no files selected for viewing
Empty file.
This file contains hidden or 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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -74,6 +74,7 @@ install | |
| modelling | ||
| examples | ||
| faq | ||
| 2026 Workshops <workshops/2026/index.md> | ||
| ::: | ||
|
|
||
| :::{toctree} | ||
|
|
||
This file contains hidden or 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
This file contains hidden or 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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,5 @@ | ||
| # Fitting a SMIRNOFF Force Field with PyTorch | ||
|
|
||
| PyTorch makes it easy and scalable to fit many different kinds of statistical models to all sorts of data. The Smee and Descent packages enables this popular package to be used for molecular mechanics force fields. This workshop will demonstrate a basic workflow using these tools to fit and validate a SMIRNOFF force field. | ||
|
|
||
| This workshop will be presented twice, first in March for East Asia, Australasia, and the Americas, and second in April for Europe and Asia. For exact times, see [](index.md) |
This file contains hidden or 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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| # 2026 OpenFF Workshops | ||
|
|
||
| OpenFF will be hosting a series of workshops in March-April 2026. These are interactive 1 hour Zoom sessions led by the creators and maintainers of OpenFF tools, focused on specific topics of interest. | ||
|
|
||
| Workshops are each oriented around a Jupyter notebook and related materials and software that may be executed by attendees alongside the presentation or reviewed afterwards. Materials to run workshops locally will be provided in advance of the workshop. | ||
|
|
||
| Each workshop will be held twice so as to be accessible to most time zones. | ||
|
|
||
| Interested users from our industrial partners and the broader community are invited to attend! | ||
|
|
||
| :::{toctree} | ||
| --- | ||
| hidden: True | ||
| --- | ||
|
|
||
| fitting.md | ||
| ptm.md | ||
|
|
||
| ::: | ||
|
|
||
| | Workshop | First session | Second session | | ||
| | ------------------- | --------------------------------------------- | ---------------------------------------- | | ||
| | [](ptm.md) | [Mar 10 12:00 New York] \(16:00 UTC\) | [Apr 2 14:00 Tokyo] \(07:00 UTC\) | | ||
| | [](fitting.md) | [Mar 4 14:00 San Diego] \(22:00 UTC\) | [Apr 8 16:00 Tokyo] \(07:00 UTC\) | | ||
|
|
||
|
|
||
| [Mar 10 12:00 New York]: https://time.is/1200_10_March_2026_in_New_York/Berlin/Canberra/California/Ohio,_Kentucky,_United_States/London/Tokyo/Beijing/New_Delhi/UTC?Simulating_Post-Translationally_Modified_Proteins_with_OpenFF_Rosemary | ||
| [Apr 2 14:00 Tokyo]: https://time.is/1800_2_April_2026_in_Canberra/Berlin/New_York/California/Ohio,_Kentucky,_United_States/London/Tokyo/Beijing/New_Delhi/UTC?Simulating_Post-Translationally_Modified_Proteins_with_OpenFF_Rosemary | ||
| [Mar 4 14:00 San Diego]: https://time.is/0900_5_March_2026_in_Canberra/Berlin/New_York/California/Ohio,_Kentucky,_United_States/London/Tokyo/UTC?Fitting_a_SMIRNOFF_Force_Field_with_PyTorch | ||
| [Apr 8 16:00 Tokyo]: https://time.is/1700_8_April_2026_in_Canberra/Berlin/New_York/California/Ohio,_Kentucky,_United_States/London/Tokyo/Beijing/New_Delhi/UTC?Fitting_a_SMIRNOFF_Force_Field_with_PyTorch | ||
|
|
||
| Zoom links and installation instructions will be added to the above pages 24 hours in advance of each session. All workshop materials will be made publicly available after the sessions. | ||
This file contains hidden or 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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,5 @@ | ||
| # Simulating Post-Translationally Modified Proteins with OpenFF Rosemary | ||
|
|
||
| Several peptides using post-translational modifications (PTMs) and non-canonical amino acids (NCAAs) have recently become important therapeutics, and the simulation of these systems has long been challenging. The upcoming OpenFF Rosemary combines protein and drug-like small molecule parameters into a single force field that uses direct chemical perception to apply parameters to these complex systems without atom typing. This workshop quickly introduces the OpenFF stack, and then demonstrates several exemplary applications of our software such as the parametrization of a non-canonical peptide. | ||
|
|
||
| This workshop will be presented twice, first in March for the Americas and Europe, and second in April for Asia, Oceania, and Western Europe. For exact times, see [](index.md) |
This file contains hidden or 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
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,15 @@ | ||
| --- | ||
| orphan: true | ||
| --- | ||
|
|
||
| # Open Force Field Workshops | ||
|
|
||
|
|
||
| :::{toctree} | ||
| --- | ||
| maxdepth: 1 | ||
| --- | ||
|
|
||
| 2024/index.md | ||
| 2026/index.md | ||
| ::: |
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.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
(blocking) The first time link here is broken