Render Engine for Detection of Reaction Events in Simulations [REDRES]

REDRES is a software that allows you to view your molecular dynamics simulations in real-time and validate your event detection data.

The software is supposed to be used in combination with TOFHET. This tool can be used to detect reaction events in your MD simulations, but also provides a python script to convert your .xyz- and .extxyz-files to a SQL database, which can be used by REDRES as input.

The software is still in active development, if you encounter any bugs or have feature suggestions file a GitHub issue or contact me directly at [email protected].

| Installation - Usage |

Installation

For now the software is only available for Linux. If you run a Debian based distribution like Ubuntu you can just grab the .deb-package from the packages directory and install by via your package manager, by running something like:

    sudo apt update && sudo apt upgrade
    sudo apt install /filepath_to_package/packe_name.deb

If you are using a different distribution or want to build from source for other reasons read the build.md in the /docs-directory.

Usage

After installing the software you can start it by running the following command in your terminal:

    gpu_driven_rcc # start without loading a database
    gpu_driven_rcc <path-to-your-database.db> # start + load database
    gpu_driven_rcc <path-to-your-database.db> <relative-path-from-executable-to-asset-directory> # start + load database + specify asset directory

The third option is only necessary if you build the software from source or if the assets directory is not in the default location (/usr/share/gpu_driven_rcc) for other reasons.