⚛️ Molecular Dynamics Simulation: Lennard-Jones and Damped Harmonic Oscillator

A portfolio of the work done during COMP 260 during S17 at Wesleyan University

Lennard Jones system optimization using the Metropolis Hastings and Simulated Annealing algorithms.

First joint project in Python using Git. Molecular dynamic simulation of Argon atoms.

NanoMC is a software that simulates Lennard-Jones fluids inside nanotubes.

Light program for researching molecules motion with the ability to build graphs of physical quantities.

EIA Project for the Computational Modelling Master's Degree.

Statistical 2D modeling by the Molecular Dynamics method allows studying equilibrium states of systems.

Wolfram language coding examples

Molecular dynamics simulation and visualization of the Lennard-Jones system utilizing CUDA-enabled GPU's

Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.

This is a tutorial to perform the lennard-jones parameter scaling for rs-remd (repulsive scaling remd) simulations for the amber package.

Molecular Dynamic on water using Fortran

Approximation of computed data with empirical pair potentials

Python implementation of the anisotropic Gay-Berne potential

exploration of MD simulations in MATLAB using the Verlet integrator

Python code to generate Lennard-Jones parameters for combustion and detonation modeling

A 3D interactive program for molecular dynamics

A molecular dynamics project based on the Lennard-Jones potential

Scattering on a Lennard-Jones potential, cross-section computation.