IQmol3 – molecular editor and visualization package

IQmol3 is a molecular builder and visualization package.

The software is designed around computational chemistry workflows. It can be used to build molecular structures, prepare input for Q-Chem calculations, submit jobs, and analyse the resulting output from within the same application. This reduces the need to move between a separate molecule editor, input-file editor and results viewer when working with Q-Chem.

Its visualization capabilities include molecular surfaces such as electron densities and molecular orbitals. IQmol3 can also animate vibrational frequencies and reaction pathways, making it useful for examining how structures and calculated properties change during a calculation. The application can display several kinds of molecular data and is intended to provide an interactive graphical environment rather than a command-only workflow.

Q-Chem jobs can be run locally or submitted to remote systems over SSH. The networking code includes host-key handling and support for tracking submitted jobs, which makes IQmol3 useful when calculations are carried out on a separate workstation or compute server rather than the local desktop.

This is free and open source software.

Key Features

• Build molecular structures in an interactive graphical environment.
• Prepare input for Q-Chem calculations.
• Submit Q-Chem calculations locally or to remote systems over SSH.
• Analyse Q-Chem calculation output.
• Display molecular orbitals and electron-density surfaces.
• Animate vibrational frequencies and reaction pathways.

Website: github.com/nutjunkie/IQmol3
Support:
Developer: Andrew Gilbert
License: GNU General Public License v3.0

IQmol3 is written in C++ and C. Learn C++ with our recommended free books and free tutorials. Learn C with our recommended free books and free tutorials.

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