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.
If you are using Anaconda Python or Miniconda, you can install OpenMM Setup and all its dependencies with the command:
conda install -c conda-forge openmm-setup
Alternatively you can install from source code. OpenMM Setup is a Python application. It requires the following software to be installed:
If you are using conda you can install all of these with a single command:
conda install -c conda-forge 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). If the port 5000 is already in use by another program, a different port can be selected with the -p option, for example
openmm-setup -p 5001