Monte Carlo and Molecular Dynamics Simulation Package

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

Real time molecular dynamics in the browser using LAMMPS

A toolkit for painting agent-based mesoscale molecular simulations and illustrations.

Sire Molecular Simulations Framework

Tools to interface ChIMES with various external codes.

CHAP is a tool for the functional annotation of ion channel structures:

C++ Library for Electrostatics

A Unity program to identify the VSPER shape of a molecular compound. Custom C++ backend library to identify the shapes of the molecules and a Unity C# frontend

Permutationally invariant networks for enhanced sampling (PINES)

OpenMM plugin to define forces with a TensorRT graph

implementation of MD for TIP3P water simulation

Analysis tools for MD simulation

MPMC++ | This is the MPMC (github.com/mpmccode/mpmc) molecular simulator rewritten in C++ in order to add the ability to integrate Feynman Path Integrals and "multi-system" stat mech ensembles (e.g. Gibbs).

This Repo will contain Assignments and Project for course Molecular dynamics and simulations.

implementation of MD for TIP3P water simulation (faster)

A simple cluster analysis script for atomic systems

A C++ program that displays the Born-Haber cycle of an ionic compound, complete with all enthalpy and energy values

A suite of tools to help with molecular simulations/analysis

A validation of A Rehman paper of molecular dynamics.