-
Notifications
You must be signed in to change notification settings - Fork 51
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Clean examples -- CLI protein-ligand example for Tyk2 (#1223)
* Improving examples dir structure and readme * Adding Tyk2 CLI example * removing new-cli/ripk2 example (deprecated) * fix typo for link * Clarify tyk2 cli example docs
- Loading branch information
Showing
18 changed files
with
7,739 additions
and
13,005 deletions.
There are no files selected for viewing
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
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,11 +1,16 @@ | ||
Examples | ||
======== | ||
This directory contains examples of expanded ensemble simulations using various methods. | ||
This directory contains examples of the different modules in perses that can are used expanded | ||
ensemble simulations using various methods. | ||
|
||
Example types | ||
------------- | ||
* rjmc - Examples using the Reversible Jump MCMC framework | ||
Subdirectories | ||
-------------- | ||
The examples are organized in subdirectories as follows. More information on each example in the `README` files inside | ||
each subdirectory. | ||
|
||
* multitopology - Examples which use the multitopology-based framework | ||
|
||
* dualtopology - Examples using dual topology tools | ||
* [`atom-mapping`](atom-mapping) - Notebooks and script with examples on how to use perses atom mapping capabilities. | ||
* [`barnase-barstar-neq-switching`](barnase-barstar-neq-switching) - FE estimate using NEQ switching in protein:protein barnase-barnase complex. | ||
* [`dipeptide-neq-switching`](dipeptide-neq-switching) - Alanine dipeptide mutation using NEQ switching. | ||
* [`kinase-neq-switching`](kinase-neq-switching) - NTKR1 kinase protein-ligand FE simulation using NEQ cycling | ||
* [`moonshot-mainseries`](moonshot-mainseries) - Scripts used to prepare simulations to run with perses CLI for the COVID Moonshot | ||
* [`protein-ligand-repex`](protein-ligand-repex) - Tyk2 protein-ligand benchmark Replica Exchange simulation examples, using perses CLI. |
File renamed without changes.
File renamed without changes.
This file was deleted.
Oops, something went wrong.
Oops, something went wrong.