NWChem: Open Source High-Performance Computational Chemistry

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …

Packmol - Initial configurations for molecular dynamics simulations

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before emb…

Modelling of Mycoplasma genitalium

Many-body dispersion library

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

LBNL-AMO-MCTDHF v1.36! . . . . .

Data Repository for the Paesani Lab