Update to MayaChemTools
MayaChemTools is an ever increasing collection of python and perl scripts that support cheminformatics and computational chemistry.
The latest addition are based on PSI4 an open-source quantum chemistry package.
PSI4 provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines. An advanced parser written in Python allows the user input to have a very simple style for routine computations, but it can also automate very complex tasks with ease.
The command line Python scripts based on Psi4 provide functionality for the following tasks:
- Calculation of single point energies
- Calculation of molecular properties and partial charges
- Performing structure minimization
- Generating molecular conformations
- Visualizing frontier molecular orbitals and dual descriptors
- Visualizing electrostatic potential on densities and molecular surfaces
MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU LGPL as published by the Free Software Foundation.