/scipion-chem-openmm

Plugin for OpenMM software

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

OpenMM plugin

Documentation under development, sorry for the inconvenience

This is a Scipion plugin that offers different protocols for the OpenMM package. These tools will make it possible to carry out different functions for predicting protein pockets.

You can find further information on the plugin documentation.

Install this plugin

You will need to first install Scipion3 and Scipion-chem to run these protocols.

  1. Install the plugin in Scipion

  • Install the stable version (Not available yet)

    Through the plugin manager GUI by launching Scipion and following Configuration >> Plugins

    or

scipion3 installp -p scipion-chem-scipionOpenmm

  • Developer's version

    1. Download repository:
    git clone https://github.com/scipion-chem/scipion-chem-scipionOpenmm.git
    1. Switch to the desired branch (master or devel):

    Scipion-chem-scipionOpenmm is constantly under development and including new features. If you want a relatively older an more stable version, use master branch (default). If you want the latest changes and developments, user devel branch.

    cd scipion-chem-scipionOpenmm
git checkout devel
    1. Install:
    scipion3 installp -p path_to_scipion-chem-scipionOpenmm --devel