Ghemical

Ghemical, an open-source software package for computational chemistry, is now available for review. Released under the GNU GPL, the full source code is accessible for users to edit and understand. Written in C++, Ghemical features a GNOME-based graphical user interface and operates on both quantum-mechanics and molecular mechanics models. Additionally, it includes experimental Tripos 5.2-like force fields for organic molecules, reduced protein models, geometry optimization, molecular dynamics, and a selection of visualization tools.

Quantum-mechanical calculations rely on external code, including semi-empirical methods (MNDO, MINDO/3, AM1, and PM3) from the MOPAC7 package and ab initio methods based on Hartree-Fock theory with basis sets ranging from STO-3G to 6-31G** using the MPQC package. It's worth noting that the MPQC code isn't included in the source distribution. Users must download and install the MPQC program and compile Ghemical with specific settings that link the programs to operate MPQC-based ab initio methods.

Furthermore, the software package contains the OpenBabel package, a versatile toolbox for working with chemical file formats.

Installation is straightforward: download the latest release, extract the files using "tar -zxvvf ghemical-1.00.tgz," or equivalently "gunzip ghemical-1.00.tgz; tar -xvvf ghemical-1.00.tar." Then read the "INSTALL"-file to get additional details.

Ghemical's latest update is considered a stable "production" version; however, this isn't an official stable release, as the newly added Win32 port still requires some finishing touches before everything is functional. Regardless, the software performs the job precisely and is perfect for computational chemistry enthusiasts.