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Clean examples -- CLI protein-ligand example for Tyk2 (#1223)
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* 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
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ijpulidos committed Aug 8, 2023
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19 changes: 12 additions & 7 deletions examples/README.md
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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.
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