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:
If you are using Anaconda Python or Miniconda, you can install all of these with a single command:
conda install -c omnia openmm pdbfixer flask
To install OpenMM Setup, clone this repository, then type
python setup.py install
You can then execute it by typing
openmm-setup
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).