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Lammps ⭐ 1,944

Public development project of the LAMMPS MD software package

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

Examples ⭐ 265

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, or follow the "Releases" link below.

Packmol ⭐ 174

Packmol - Initial configurations for molecular dynamics simulations

Tinker: Software Tools for Molecular Design

Q6 Repository -- EVB, FEP and LIE simulator.

Quantum mechanic mass spectrometry calculation program

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Nagoya Atomistic-simulation Package (NAP). Why don't you take a NAP? ;)

Q E_schrodinger ⭐ 18

Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Playmol is a(nother) software for building molecular models

Molsysmt ⭐ 11

Open source library to work with molecular systems

QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine

Allen Tildesley ⭐ 10

Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.

Multipurpose ab initio MD program.

mirrored from https://gitlab.com/ccp5/dl-poly/

RPMD and rate constant calculations on black-box potential energy surfaces

Q E Sirius ⭐ 6

SIRIUS-enabled Quantum ESPRESSO

Python library for the analysis of molecular dynamics

Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS

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