Go to TogaWare.com Home Page. GNU/Linux Desktop Survival Guide
by Graham Williams
Duck Duck Go



CLICK HERE TO VISIT THE UPDATED SURVIVAL GUIDE

Ghemical: Chemical Modelling

Ghemical is a package for computational chemistry being developed at the Department of Chemistry, University of Kuopio, Finland. The package supports all-atoms molecular mechanics and reduced protein models. Geometry optimisation, molecular dynamics, and visualisation tools are available. Ghemical can be directly linked into the quantum chemistry program MPQC for quantum-mechanical calculations, effectively serving as a graphical front-end for the MPQC program, thus providing various 3D-plots for electron densities, molecular orbitals, and molecular orbital densities.

Figure 33.1: The Gnome Chemistry Modeller
Image ghemical-01


Support further development by purchasing the PDF version of the book.
Other online resources include the Data Science Desktop Survival Guide.
Books available on Amazon include Data Mining with Rattle and Essentials of Data Science.
Popular open source software includes rattle and wajig.
Hosted by Togaware, a pioneer of free and open source software since 1984.
Copyright © Togaware Pty Ltd. . Creative Commons ShareAlike V4.