A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
LAMMPS input from lammpstutorials.github.io
Python interface for Enhanced Monte Carlo (EMC)
Convert files from the ATB repository to LAMMPS format
The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)
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.
Object-Oriented Script to aid in creating LAMMPS data files.
Deleting bonds, angles dihedrals and arranging it to create new lammps data file
Scripts for generating LAMMPS initial data files comprising polymer brush systems
vmdAssist is a VMD extension with tools that help us edit or create new structures like nanotube and nanotorus.
Creating slabs from defined surface of any element and adding adsorbates by using Pymatgen. Output file is in the format for LAMMPS data file.
Molecular dynamics simulations to find the lattice parameters of diamond and 3C-SiC lattices at the equilibrium with different interatomic potentials available in LAMMPS
Note: This model is incorrect or does not function as intended 🆖. This repository contains LAMMPS simulation results for the molecular dynamics simulation of nanometric cutting of 3C-SiC against a diamond tool with a v-groove surface defect in 6-by-3 cell units at the speed of 200 m s^-1.
Note: This model is incorrect or does not function as intended 🆖. A molecular dynamics (MD) simulation of the nanometric cutting process of 3C-SiC using a diamond tool, with crystallographic orientations x[101] and y[010]
This repository contains a bunch of python scripts which are used in pre- and post processing of LAMMPS simulations.
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