molssi

The core of the SEAMM environment and graphical interface.

Strategy MMIC for molecular docking

MolSSI Container Hub for Computational Molecular Science

An open-source Python library for Zenodo REST API

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

Molsystem provides a general class for handling molecular and periodic systems

Tactic MMIC for molecular docking using AutoDock Vina

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

A SEAMM plug-in for building periodic boxes of fluid using Packmol

A cookiecutter template for a plugin for SEAMM Flowcharts

A plug-in for DFTB+ in a SEAMM flowchart

Custom widgets to support the MolSSI Framework

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

Utility classes and functions that support other MolSSI tools

A SEAMM plug-in which provides loops in flowcharts.

A SEAMM plug-in for building crystals from prototypes.

A plug-in for control parameters, e.g. command line arguments, for SEAMM

A SEAMM plug-in for creating structures from a SMILES string.

This project is focused on the development and implementation of chemical molecular models following MolSSI's best practices for version control and Python package management. The project is intended for beginners who are interested in working with chemical molecular simulations.