Ghemical FOR LINUX

Ghemical is a computational chemistry software package released under the GNU GPL. It means that the full source code of the package is available, and users are free to study and modify the package. Written in C++, Ghemical project features a graphical user interface based on GNOME. It supports quantum-mechanics models, both semi-empirical and ab initio, as well as molecular mechanics models. The software also includes an experimental force field for organic molecules and a tool for reduced protein models.

Key Features:

• Supports quantum-mechanics (semi-empirical and ab initio) models


• Molecular mechanics models with an experimental force field


• Includes a tool for reduced protein models


• Geometry optimization and molecular dynamics


• Visualization tools

Technical Specifications:

• Semi-empirical methods MNDO, MINDO/3, AM1, and PM3 from the MOPAC7 package


• Ab initio methods using the MPQC package with basis sets from STO-3G to 6-31G**


• OpenBabel package for import and export of various file formats

Ghemical relies on external code for quantum-mechanical calculations. The MPQC package is used for ab initio methods, but it's not included in the source distribution. To use MPQC-based methods, users must compile and install the MPQC program and link it with Ghemical using specific settings. Additionally, the software contains the OpenBabel package for various file format tasks.

After downloading the latest release, users should extract all files from the archive using the command "tar -zxvvf ghemical-1.00.tgz" or its equivalent. Further instructions can be found in the "INSTALL" file.

What's New in This Release:

• Heading towards a new stable release


• Recommended version for "production" use


• Not an official stable release due to the newly added Win32 port