Installation & Deployment under WINDOWS

Here, we give a guide how to install and deploy MDsrv under WINDOWS. This has not been tested so far!

0. Install PYTHON conda

Install python from conda by downloading and executing miniconda. From now on, please use the conda command promt.

1. Install the MDsrv

As MDsrv is depending on MDTraj, only conda installation is supported for windows. This might change in future updates

conda config --add channels conda-forge

conda install mdsrv

Dependencies: As MDsrv depends on MDTraj, some packages need to be installed in advance to garantee, that MDTraj is working. Install those packages using conda.

mdtraj:cython, numpy, scipy

mdsrv: setuptools, flask

2. Install Apache2 and WSGI

To serve MDsrv as an Apache Webserver via mod_wsgi, install apache2 and libapache2-mod-wsgi to your system. Please follow one of those tutorials: tutorial 1, tutorial 2. The latest stable mod_wsgi version with windows support is version 4.4.12.

3. Add MDsrv-wsgi settings to apache.config

Add the content of apache.config into httpd.conf.

Important: This is not tested! For further information on apache.config, please consult the documentation.

4. Add html for MDsrv gui

Copy mdsrv.html.

5. Add & adjust the MDsrv configuration file

Download the configuration file app.cfg and save it within a secure directory. Here, you can change the host and port, the list of directories where you store your structure and trajectory files (DATA_DIRS) and the security settings. The content and setting is explained elsewhere.

6. Place mdsrv.wsgi

Generate a folder mdsrv in C:/apache/wsgi (as created by following the wsgi tutorial) and place mdsrv.wsgi into this folder. Add the path of the configuration file (app.cfg) into the mdsrv.wsgi file including the name of the file (APP_CFG = 'C:/home/nickname/important/app.cfg'). Restart now the apache server.

7. Restart the apache server

Whenever the app.cfg file is changed, the apache server has to be restarted. If content within the directories is changed, a restart is not necessary.

8. Access & Visualize your simulations

The MDsrv with the structures and trajectories within the defined folder can be reached at http://localhost/mdsrv.html by loading a structure via "File -> Import" and adding afterwards the trajectory within the structure menu by selecting "Remote trajectory - import". Find out more about the NGL gui at viewing or load trajectories chapter.

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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