From af1cfaaa49e4bb8695cdea5ffbc8e3595484b2b1 Mon Sep 17 00:00:00 2001 From: Jenny <39961845+jennyfothergill@users.noreply.github.com> Date: Tue, 5 Jul 2022 15:59:56 -0600 Subject: [PATCH] Fix more typos --- examples/README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/examples/README.md b/examples/README.md index 36be734..fcb4a7f 100644 --- a/examples/README.md +++ b/examples/README.md @@ -16,9 +16,9 @@ jupyter lab ``` # Outline of the examples -1. **transfer-integral-workflow.ipynb** : Test an organic molecules HOMO/LUMO and Transfer Integral (electronic coupling) for various orenitations with morphCT. -2. **chromophore-picking.ipynb** : How to use VMD to select atoms from a morphology and create an array of the chosen atom's indeces to create and a array of chromophore indeces -3. **new-acceptor-molecule-workflow.ipynb** : This workflow seeks to outline the path of least resistance for investigation of a new acceptor molecule with morphCT. To predict the mobililty of in a morphology, we need 2 things: (1) a gsd of your morphology and (2) and list of atom indeces that belong to each chromophore. This workflow automates the creation of (2). I WOULD START BY RUNNING THIS TO SEE IF MORPHCT IS WORKING. +1. **transfer-integral-workflow.ipynb** : Calculate an organic molecule's HOMO/LUMO and Transfer Integral (electronic coupling) for various orientations with morphCT. +2. **chromophore-picking.ipynb** : How to use VMD to select atoms from a morphology and create an array of the chosen atom's indices to create an array of chromophore indices +3. **new-acceptor-molecule-workflow.ipynb** : This workflow seeks to outline the path of least resistance for investigation of a new acceptor molecule with morphCT. To predict the mobililty of a morphology, we need 2 things: (1) a gsd of your morphology and (2) and list of atom indices that belong to each chromophore. This workflow automates the creation of (2). I WOULD START BY RUNNING THIS TO SEE IF MORPHCT IS WORKING. 4. **workflow-itic.ipynb** : A notebook for breaking ITIC into multiple chromophores. This notebook also contains an example for creating a csv containing chromophore atom ids for using morphct-flow. 5. **workflow-p3ht.ipynb** : How to use smarts matching to delineate chromophores.