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

Molsystem provides a general class for handling molecular and periodic systems

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

Tactic MMIC for molecular docking using AutoDock Vina

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

Custom widgets to support the MolSSI Framework

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

A cookiecutter template for a plugin for SEAMM Flowcharts

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

A plug-in for DFTB+ in a SEAMM flowchart

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.

Read and write forcefields, assigns them to molecules, and create energy expressions.

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

A SEAMM plug-in to read and write common formats in computational chemistry