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Chemie und Materialwissenschaften

LRZ installs, maintains, and supports a number of most popular software packages for computational chemistry, engineering, biomedical databases, neural sciences and materials science. Most can be used free-of-charge by all LRZ users. You can search for the package you need by software category below or by computing system. We can also acquire other software if requested and if versions are available for our computers.

Produkt Kurzbeschreibung Plattformen
ABINIT ABINIT is a DFT code Linux-Cluster, SuperMUC
AMBER Molekülmechanik und -dynamik Linux-Cluster
Castep First principles quantum mechanical (ab initio) code Linux-Cluster, SuperMUC
CHARMM Molekülmechanik und -dynamik Linux-Cluster
CP2K Atomistic and molecular simulations of solid state, liquid, molecular and biological systems Linux-Cluster, SuperMUC
CPMD CPMD (Car-Parrinello Molecular Dynamics) is a program for ab initio molecular dynamics. Linux-Cluster, SuperMUC
EGO VIII Paralleles Molekulardynamikprogramm Linux-Cluster
GAMESS Quantenchemisches Programmpaket (Ab-initio-Rechnungen) Linux-Cluster
Gaussian Quantenchemisches Programmpaket (Ab-initio-Rechnungen) Linux-Cluster
gOpenMol tool for the visualization and analysis of molecular structures X86_64
GROMACS Molekulardynamik-Programm Linux-Cluster
LAMMPS Molekulardynamik-Programm Linux-Cluster
MOLPRO Ab initio Programm zur Berechnung der molekularen Elektronenstruktur Linux-Cluster, SuperMUC
MOLDEN Package for displaying Molecular Density from the Ab Initio packages Linux-Cluster
MOLEKEL Molecular visualization program X86_64 Cluster
NAMD Programm zur Simulation der Moleküldynamik größer biochemischer Systeme Linux-Cluster
NWChem Paralleles Programm für ab initio-, Dichtefunktional- und Kraftfeldrechnungen einschließlich Molekulardynamiksimulationen Linux-Cluster, SuperMUC
Quantum ESPRESSO integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials Linux-Cluster, SuperMUC
SIESTA Elektronische Struktur und Molekulardynamik Linux-Cluster
TURBOMOLE Quantenchemisches Programmpaket (Ab-initio-Rechnungen) Linux-Cluster
VASP ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set Linux-Cluster
Schrödinger software MacroModel (force fields) and Jaguar (high-performance ab-initio package) Linux-Cluster
WIEN2K Wien2k will perform electronic structure calculations of solids using DFT Linux-Cluster, SuperMUC

Kurse im Internet:

  • Quantenchemie Praktikum (Lehrstuhl für Theoretische Chemie der Technische Universität München)
    This on-line course will help you to acquire practical skills for performing quantum chemical calculations by solving problems of increasing complexity.