Installation

Installation and deployment is shown in short below (for Linux and MacOS system) and in more detail in the Install & Deployment chapter. The deployment via apache2 and mod-wsgi is tested for debian-based Linux systems. A guide for windows installation (tested only for conda) and deployment can be found here.

Quick installation

To deploy the MDsrv, just follow these 8 steps (for debian-based Linux systems).

  1. Install MDsrv
    • via PyPi:
      pip install mdsrv
      
    • via conda:
      conda config --add channels conda-forge
      conda install mdsrv
    • dependencies: mdtraj (incl. cython, numpy, scipy), setuptools, flask
  2. Install Apache2 and mod-wsgi:

    sudo apt-get install apache2 libapache2-mod-wsgi
  3. Add the content of apache.config into /etc/apache2/sites-available/000-default.conf or replace this file.
    Important: Adjust the user and group according to your environment settings and set the python-path or remove it. An example for user and group would be your system name, found on Linux with whoami. For more information, please check the more detailed documentation.

  4. Copy mdsrv.html into the folder /var/www/html/.

  5. Save and adjust the configuration file app.cfg. The content and setting is explained here.

  6. Place mdsrv.wsgi into /var/www/mdsrv/mdsrv.wsgi. Add the path of the configuration file (app.cfg) into the mdsrv.wsgi file including the name of the file (APP_CFG = '/home/username/important/app.cfg').

  7. Restart the apache server (additional to whenever the app.cfg file is changed):

    sudo service apache2 restart
  8. Access the MDsrv/NGL GUI including your simulations via:

    http://localhost/mdsrv.html

Operating systems

The MDsrv has been tested and can be installed on Linux, Mac OS and Windows. Deployment is excessively tested for Debian-based Linux systems.

The deployed NGL sessions can be viewed on every operating system and browser which supports WebGL.

To get information how to do this, inspect the deployment guide.

More

If you have any questions, found some bugs, or want to report enhancement requests use the Issue Tracker, use the contact formular or write a mail to johanna.tiemann@gmail.com or alexander.rose@weirdbyte.de.

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