lammps

Public development project of the LAMMPS MD software package

A deep learning package for many-body potential energy representation and molecular dynamics

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

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

LAMMPS tutorials for Beginners

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

Collective variables module for molecular simulation and analysis programs

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

Tool to build force field input files for molecular simulation.

Phonon anharmonicity analysis from molecular dynamics

Software Suite for Advanced General Ensemble Simulations

LAMMPS inputs and data files

a python package for the interfacial analysis of molecular simulations

LAMMPS interface for phonon calculations using phonopy

Gromacs to Lammps simulation converter

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.

VSCODE extension for language support of LAMMPS scripts

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

Interatomic potential creating using DFT training data.

A Python library and command line interface for automated free energy calculations

This is the script of the webpage LAMMPS tutorials.

A wrapper for many computational codes of thermal conductivity

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

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.

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.

Parallel Lammps Python interface

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)