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.

Name

VersionNotes License Website

ABINIT

7.2; 7.4 DFT  Free http://www.abinit.org/
AMBER 12; 12.1 MD  Commercial http://ambermd.org/
CHARMM c33, c36 MD Commercial http://www.charmm.org/
CP2K 2.6 MD Free http://www.cp2k.org/
CPMD 3.17 Ab-initio, MD Free http://www.cpmd.org/
GAMESS 2013 Ab-initio Commercial http://www.msg.ameslab.gov/gamess/
Gaussian 09.D.01 Electronic structure 

Commercial

(Group entry required)

http://www.gaussian.com/
GROMACS 4.6 MD Free http://www.gromacs.org/
LAMMPS 10Nov13 MD Free http://lammps.sandia.gov/
MOLPRO 12.1 Ab-initio Commercial http://www.molpro.net/
NAMD 2.9 MD Free http://www.ks.uiuc.edu/Research/namd/
NWChem 6.5 Computational chemistry  Free http://www.nwchem-sw.org/index.php/Main_Page
Quantum ESPRESSO 5.0 Ab-initio MD Free http://www.quantum-espresso.org/
Schrödinger software 2014, 2015 DFT, MD Commercial http://www.schrodinger.com/
SIESTA 3.2; 3.2.p3 Ab-initio MD Free for academics http://departments.icmab.es/leem/siesta/
TURBOMOLE 6.4; 6.6 Ab-initio Computational chemistry  Commercial http://www.turbomole.com/
VASP 5.3 Ab-initio MD

OWN LICENCE REQUIRED

http://www.vasp.at/
WIEN2K 13.1; 14.1 Ectronic structure calculation in solids  OWN LICENCE REQUIRED http://www.wien2k.at/

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.