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An application for configuring and running simulations with OpenMM
HTML Python
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OpenMM Setup

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

Using OpenMM Setup

To install OpenMM Setup, clone this repository, then type

python 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

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