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

Tinker: Software Tools for Molecular Design

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

Physical validation of molecular simulations

Tinker9: Next Generation of Tinker with GPU Support

Quantum to Molecular Mechanics (Q2MM)

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

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

↪️ QM/MM interfacing in Python ↩️

Scripts to prepare and analyze molecular dynamics simulations

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.

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

Molecular Mechanics Interoperable Components

Multi-Methods for Molecules and Condensed Systems

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"

Tactic MMIC for energy optimization using gmx

A python GROMACS interface for MD simulations of organic molecular crystals