chem
ASE
Package description
ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language.
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Amber
https://ambermd.org/amber.html
Package description
Amber (originally Assisted Model Building with Energy Refinement) is software for performing molecular dynamics and structure prediction.
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CFOUR
https://cfour.uni-mainz.de/cfour/index.php?n=Main.HomePage
Package description
CFOUR (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Møller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.
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CP2K
Package description
CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
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CheMPS2
https://github.com/SebWouters/CheMPS2
Package description
CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry.
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Gaussian
Package description
Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you, in all of their complexity, even on modest computer hardware.
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LAMMPS
Package description
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.
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Libint
https://github.com/evaleev/libint
Package description
Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory.
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NAMD
https://www.ks.uiuc.edu/Research/namd/
Package description
NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
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ORCA
Package description
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
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PCMSolver
https://pcmsolver.readthedocs.org
Package description
An API for the Polarizable Continuum Model.
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PLUMED
Package description
PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
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PSI4
Package description
PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.
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QuantumESPRESSO
https://www.quantum-espresso.org
Package description
Quantum ESPRESSO is an 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 (both norm-conserving and ultrasoft).
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gromacs-cp2k
Package description
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This version has been compiled with CP2K for QM/MM calculations. Note: only 'gmx_mpi' and 'gmx_mpi_d' executables are available. See also: https://www.cp2k.org/tools:gromacs
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kim-api
Package description
Open Knowledgebase of Interatomic Models. KIM is an API and OpenKIM is a collection of interatomic models (potentials) for atomistic simulations. This is a library that can be used by simulation programs to get access to the models in the OpenKIM database. This EasyBuild only installs the API, the models can be installed with the package openkim-models, or the user can install them manually by running kim-api-collections-management install user MODELNAME or kim-api-collections-management install user OpenKIM to install them all.
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libxc
https://www.tddft.org/programs/libxc
Package description
Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.
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spglib-python
https://pypi.python.org/pypi/spglib
Package description
Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.
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yaff
https://molmod.github.io/yaff/
Package description
Yaff stands for 'Yet another force field'. It is a pythonic force-field code.