Relative Energies Automated Calculation inTerface

---

Project maintained by chemREACT Hosted on GitHub Pages — Theme derived from mattgraham

REACT - making computational chemistry easy

REACT is developed by PhD Geir Villy Isaksen and MSc Bente Sirin Barge from UiT The Arctic University of Norway. The main vision behind is to deliver a compact, intuitive & efficient software for energy calculations taylor made for enzyme catalysed reactions.

What it does

• Automatic calculation of relative energies and easy inclusion of typical correctional terms:
  • Solvation
  • Big basis
  • Frequencies / thermal corrections
• Generation of enzyme cluster models
• Store all related project files with respect to where they belong in a reaction pathway (states)
• Handling of several filetypes (pdb, xyz, com, out, inp) in a filetype-independent way
• Plotting functionalities to visualize:
  • Energy diagrams
  • SCF convergence
  • Frequencies / IR spectrum
• Pymol connectivity for molecular visualization of all project files
  • Frequency animation
  • SCF geometry optimization visualisation
  • Enzyme cluster model generation
• Easy setup of new input files for DFT/QM calculations

What it does not

• The actual QM/DFT calculations.

There are several excellent software packages on the market for doing hard-core quantum mechanics (QM) and density functional theory (DFT) calculations. Our goal has been to design an efficient project tool that automates many of the tedious tasks required to both set up and post-analyse QM/DFT calculations.

Supported DFT / QM software packages

Currently, we have only implemented input/output support for Gaussian. REACT is however designed with the purpose of easy support implementation for other QM/DFT engines.

Screenshots

REACT main window

All project files and states synced to Pymol

Creating run-ready cluster models

Automatic detection atoms to freeze (cluster)

Familiar convergence plots

Efficient analysis tool

Energy diagram custom plotting tool