The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Tinker: Software Tools for Molecular Design

Physical validation of molecular simulations

Tinker9: Next Generation of Tinker with GPU Support

Quantum to Molecular Mechanics (Q2MM)

A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder

Self explained tutorial for molecular dynamics simulation using gromacs

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.

↪️ QM/MM interfacing in Python ↩️

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

Scripts to prepare and analyze molecular dynamics simulations

This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

Molecular Mechanics in OCaml

Van der Waals 3D grid initialization benchmark

Code for the paper "Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations" and Bachelor's Thesis "Cluster Analysis on the Results of Molecular Simulation of the Water Adsorption Process on Atmospheric Particulate Models"

Molecular Mechanics Interoperable Components

Multi-Methods for Molecules and Condensed Systems

Transfer Li ions from cathode to anode in MD simulations