lammps

Public development project of the LAMMPS MD software package

pyiron - an integrated development environment (IDE) for computational materials science.

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

Collective variables module for molecular simulation and analysis programs

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

LAMMPS tutorials for Beginners

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Phonon anharmonicity analysis from molecular dynamics

Software Suite for Advanced General Ensemble Simulations

Tool to build force field input files for molecular simulation.

a python package for the interfacial analysis of molecular simulations

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Gromacs to Lammps simulation converter

LAMMPS interface for phonon calculations using phonopy

Interatomic potential creating using DFT training data.

A wrapper for many computational codes of thermal conductivity

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

custom LAMMPS fix used for Brownian Dynamics Simulation (Overdamped Langevin)

VSCODE extension for language support of LAMMPS scripts

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

Python package to model and to perform topology optimization for graphene kirigami using deep learning

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

Scripts, tools, documentation and supporting libraries and files for building pre-compiled LAMMPS packages

Visualization and editing of periodic molecular structure files.

Provides some useful information and the LAMMPS input files to model a polymer-metal interface.

Playmol is a(nother) software for building molecular models

GPUMD and LAMMPS helper functions for thermal computations