From 15518efb6094652ec13f689ebf2b8f29fce53e5e Mon Sep 17 00:00:00 2001 From: Niklas Piet Doering <117102130+NDoering99@users.noreply.github.com> Date: Mon, 30 Sep 2024 11:13:05 +0200 Subject: [PATCH] Update running_mdpath_tools.rst --- docs/running_mdpath_tools.rst | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/docs/running_mdpath_tools.rst b/docs/running_mdpath_tools.rst index 7cef10b..b4e83b2 100644 --- a/docs/running_mdpath_tools.rst +++ b/docs/running_mdpath_tools.rst @@ -4,7 +4,7 @@ Running MDPath-Tools This page details the methods for postprocessing files generated by **MDPath** using **MDPath-Tools**. **mdpath_gpcr_image** -============== +----------------------- For simulations of G-protein coupled receptors (GPCRs), this tool provides a 2D visualization based on genetic numbering. Please ensure stable internet access, as the genetic numbering is computed using GPCRdb. @@ -23,7 +23,7 @@ For each cluster, a separate picture is generated with the prefix: GPCR_2D_pathw **mdpath_compare** -============== +----------------------- This function compares different analyses performed on the same or similar topology files. It generates an output that morphs the results of one analysis onto the backbone of another topology file. .. code-block:: Inputs @@ -41,7 +41,7 @@ Below is an example of a command line input: The generated output file, morphed_clusters_paths.json, can now be visualized using the topology file specified for -atop. **mdpath_multitraj** -============== +----------------------- This module is useful for comparing multiple trajectories by reclustering the outcomes from all of them. Below is a quick outline of the inputs: @@ -60,7 +60,7 @@ An example input might look like this: The outputs are prefixed with multitraj and can be handled in the same way as the initial MDPath analysis outputs. Rescaling may be advisable, especially if there is significant overlap between trajectories. **mdpath_json_editor** -============== +----------------------- Of the various functions, this one is the most flexible. It requires no additional data computation, only changes in the representation of the data for 3D visualization. **Recoloring**