Computer Physics Communications

GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · 1995 · 10.2K citations

Engineering, Parallel Programming, Computational Chemistry +4

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 et al. · 2021 · 10.1K citations · Full text

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

Vei Wang, Nan Xu, Jincheng Liu et al. · 2021 · 6.5K citations · Full text

Engineering, Program Analysis, Vasp Code +14

BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen, David J. Singh · 2006 · 5.8K citations · Full text

Numerical Analysis, Band-structure Dependent Quantities, Engineering +8

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

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · 2010 · 5.7K citations

Engineering, Natural Sciences, Molecular Biology +9