This is an application for configuring and running simulations with OpenMM. It provides a graphical interface for selecting input files, cleaning up PDB structures, and setting simulation options. It can then either save a script for running the simulation later, or directly run the simulation itself.
OpenMM Setup is a Python application. It requires the following software to be installed:
conda install -c omnia openmm pdbfixer flask
Using OpenMM Setup
To install OpenMM Setup, clone this repository, then type
python setup.py install
You can then execute it by typing
The user interface is displayed through a web browser, but it is still a single user desktop application, not a web application. It should automatically open a web browser displaying the user interface. If for any reason that does not happen, open a browser yourself and point it to the address displayed in the console window (usually http://127.0.0.1:5000).