GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen

Computer Physics Communications

EngineeringParallel ProgrammingComputational ChemistryParallel ComputingMolecular Dynamics +2

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger, +12

Computer Physics Communications

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Vei Wang, Nan Xu, Jincheng Liu, +2

Computer Physics Communications

EngineeringProgram AnalysisVasp CodeHardware VirtualizationVirtual Memory +12

BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen, David J. Singh

Computer Physics Communications

Numerical AnalysisBand-structure Dependent QuantitiesEngineeringPhysicsNatural Sciences +6

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind, +8

Computer Physics Communications

EngineeringNatural SciencesMolecular BiologyMolecular GraphicComputational Chemistry +7

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

Joost VandeVondele, Matthias Krack, Fawzi Mohamed, +3

Computer Physics Communications

Numerical AnalysisMixed GaussianPlane WavesEngineeringPhysics +11

A brief introduction to PYTHIA 8.1

Torbjörn Sjöstrand, S. Mrenna, Peter Skands

Computer Physics Communications

Brief IntroductionParticle PhysicsNon-perturbative Qcd

An introduction to PYTHIA 8.2

Torbjörn Sjöstrand, Stefan Ask, J. Christiansen, +7

Computer Physics Communications

Applied AlgebraParticle PhysicsNon-perturbative Qcd

wannier90: A tool for obtaining maximally-localised Wannier functions

Arash A. Mostofi, Jonathan R. Yates, Young‐Su Lee, +3

Computer Physics Communications

Generalized FunctionMicrolocal AnalysisAlgebraic AnalysisMaximally-localised Wannier FunctionsApproximation Theory

PLUMED 2: New feathers for an old bird

Gareth A. Tribello, Massimiliano Bonomi, Davide Branduardi, +2

Computer Physics Communications

Avian LocomotionAvian EvolutionNew Feathers