Chemistry

Add new Chemistry Software

• 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)
• SIESTA — “both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.” SIESTA project https://siesta-project.org/siesta/About/overview.html
• 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.

• Abinit
• 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.