CASGAP : Computational Approach for Structure Generation of Anisotropic Particles

Python API for the extended tight binding program package

Martini 3 small-molecule database

Automated bonded parameters for Martini 3

Build coarse-grained mapping for molecules from a web-GUI

A hierarchical, component based molecule builder

Describe and apply transformation on molecular structures and topologies

Gromacs to Lammps simulation converter

Antechamber plugin to foyer and support for the GAFF forcefield

The Block Copolymer Phase Behavior Database (BCDB)

A benchmark dataset for polymer informatics.

A conda-smithy repository for packmol.

More efficient and faster version of pyscal

Force fields produced by the Open Force Field Initiative

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

Conversion tool for molecular simulations

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

An interactive structure viewer alongside its simulated diffraction pattern

Parameter/topology editor and molecular simulator

A package for atom-typing as well as applying and disseminating forcefields

An opinionated list of awesome Python frameworks, libraries, software and resources.