Computational Chemistry and Material Science Software

LRZ installs, maintains, and supports a number of most popular software packages for computational chemistry, biomedical databases, neural sciences and materials science. Most can be used free-of-charge by all LRZ users. We can also acquire other software if requested and if versions are available for our computers.

After login to the system, in order to list all the modules which are available to be loaded, type:

$ module avail

To load or unload a specific software-package (also at the beginning of your batch script file), please type: 

$ module load <software-package>
$ module unload <software-package>

To see where the software-package executables reside (such as the bin directory) and what environment variables are added to the PATH, type:

$ module show <software-package>

A more complete description of the module system can be found here.


VersionNotes License Website


7.2; 7.4 DFT  Free
AMBER 12; 12.1 MD  Commercial
CHARMM c33, c36 MD Commercial
CP2K 2.6 MD Free
CPMD 3.17 Ab-initio, MD Free
GAMESS 2013 Ab-initio Commercial
Gaussian 09.D.01 Electronic structure 


(Group entry required)
LAMMPS 10Nov13 MD Free
MOLPRO 12.1 Ab-initio Commercial
NAMD 2.9 MD Free
NWChem 6.5 Computational chemistry  Free
Quantum ESPRESSO 5.0 Ab-initio MD Free
Schrödinger software 2014, 2015 DFT, MD Commercial
SIESTA 3.2; 3.2.p3 Ab-initio MD Free for academics
TURBOMOLE 6.4; 6.6 Ab-initio Computational chemistry  Commercial
VASP 5.3 Ab-initio MD

WIEN2K 13.1; 14.1 Ectronic structure calculation in solids  OWN LICENCE REQUIRED

Online courses:

Computational chemistry (Lehrstuhl für Theoretische Chemie der Technische Universität München)
This online course will help you to acquire practical skills for performing quantum chemical calculations by solving problems of increasing complexity.