XCrySDen 2016

Introduction

XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. The name of the program stands for Crystalline Structures and Densities and X because it runs under the X-Window environment.

Installed version(s)

This version is installed and currently available

on environment hpc-env/8.3:

'''XCrySDen/1.6.2'''-intel-2019b

Loading / Using XCrySDen

To load the desired version of the module, use the command, e.g.

module load hpc-env/8.3
module load XCrySDen

Always remember: this command is case sensitive!

Since XCrySDen is a package which comes with a graphical user interface, it is mandatory to load it while having an X11 session open (e.g. ssh abcd1234@carl.hpc.uni-oldenburg.de -X). Also, you can run XCrySDen on our compute nodes, but therefore you must establish an interactive connection with X11 forwarding, preferrably with the srun.x11 script (eg. your/path/to/srun.x11 -p carl.p -n 1).

Either way, the program will start after loading the module with the simple command

xcrysden

You can find a lot of example files to test the software functionalities under this path:

$EBROOTXCRYSDEN/share/doc/xcrysden-1.6.2/examples

Documentation

The project page can be found here, or you can directly go to the [how-to page http://www.xcrysden.org/doc/HOWTO.html].