Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS

Deleting bonds, angles dihedrals and arranging it to create new lammps data file

Object-Oriented Script to aid in creating LAMMPS data files.

This repository contains a bunch of python scripts which are used in pre- and post processing of LAMMPS simulations.

Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.

Post Processing of LAMMPS File

vmdAssist is a VMD extension with tools that help us edit or create new structures like nanotube and nanotorus.

Python interface for Enhanced Monte Carlo (EMC)

Scripts for generating LAMMPS initial data files comprising polymer brush systems

Convert files from the ATB repository to LAMMPS format

Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of polymer brushes in equilibrium with solvent vapours.

LAMMPS input from lammpstutorials.github.io

The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

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