Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

NWChem: Open Source High-Performance Computational Chemistry

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

Packmol - Initial configurations for molecular dynamics simulations

CREST - A program for the automated exploration of low-energy molecular chemical space.

Tinker: Software Tools for Molecular Design

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Orbital transfer and automatic multi-reference calculation for quantum chemistry

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

Quantum mechanic mass spectrometry calculation program

std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)

[DEPRECATED] Please use https://github.com/QEF/q-e instead

CERN Program Library

Q6 Repository -- EVB, FEP and LIE simulator.

Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.

Extended conductor-like polarizable continuum solvation model

The TurboGAP code

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.

Fork of Q. A program for understanding biomolecular properties with molecular dynamics under the hood.

Source for the Molecular Dynamics Package Q

The reference interaction site model integrate calculator

A man in the middle for creating FEP files.

Old copy of AMBER/PBSA project on google code

Personal fork of [Quantum Espresso](http://www.quantum-espresso.org/)