Chemistry
Description
Computation in chemistry can be done with various software packages, many of which are installed in our software stack.
Access
You can get access to our NHR resourced by following the NHR application process.
Applications
All the applications that can be used for Chemistry listed
- CP2K — A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods with the mixed Gaussian and plane waves approaches. exciting — a full-potential all-electron code, employing linearized augmented planewaves (LAPW) plus local orbitals (lo) as basis set.
- Gaussian — a computational chemistry application provided by Gaussian Inc https://gaussian.com/.
- GPAW — a density functional theory Python code based on the projector-augmented wave method.
- GROMACS — a versatile package to perform molecular dynamics for systems with hundreds to millions of particles.
- NAMD — a parallel, object-oriented molecular dynamics code designed for high-performance simulations of large biomolecular systems using force fields.
- Octopus — a software package for density-functional theory (DFT), and time-dependent density functional theory (TDDFT)
- Quantum ESPRESSO — an integrated suite of codes for electronic structure calculations and materials modeling at the nanoscale, based on DFT, plane waves, and pseudopotentials.
- RELION — REgularised LIkelihood OptimisatioN is a stand-alone computer program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class averages in electron cryo-microscopy(cryo-EM)
- TURBOMOLE — TURBOMOLE is a computational chemistry program that implements various quantum chemistry methods (ab initio methods). It was initially developed at the University of Karlsruhe.
- VASP — a first-principles code for electronic structure calculations and molecular dynamics simulations in materials science and engineering.
- Wannier90 — A program that calculates maximally-localised Wannier functions.
- ASE – The Atomic Simulation Environment – a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations.
- LAMMPS – A parallel, classical potential molecular dynamics code for solid-state materials, soft matter and coarse-grained or mesoscopic systems.
- TURBOMOLE – A program package for ab initio electronic structure calculations. (see “module avail turbomole” on the SMP cluster)
- NWChem – A general computational chemistry code with capabilities from classical molecular dynamics to highly correlated electronic structure methods, designed to run on massively parallel machines.
- MOLPRO – A comprehensive system of ab initio programs for advanced molecular electronic structure calculations.
- PLUMED – A tool for trajectory analysis and plugin for molecular dynamics codes for free energy calculations in molecular systems
- CPMD – A plane wave / pseudopotential implementation of DFT, designed for massively parallel ab-initio molecular dynamics.
- BandUP – Band unfolding for plane wave based electronic structure calculations.
- libcurl — curl - a tool for transferring data from or to a server
- libz — A Massively Spiffy Yet Delicately Unobtrusive Compression Library
- nocache — nocache - minimize caching effects in lustre filesystems
- texlive – LaTeX distribution, typesetting system
- git – A fast, scalable, distributed revision control system
Support
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