Chemistry Software

Under Windows, Linux/Unix, and MacOS

     
The entire "world" of non-commercial chemistry software has been divided into the following seven categories. For each caterogy are links to the software that I have been able to find along with descriptions that were "borrowed" from either other link lists or the software's site. The categories have been broken down for three hardware platforms; Windows (including the DOS command prompt), Linux/Unix, and MacOS. If a Windows program is also available for the MacOS, this will also be listed so that you do not need to search each hardware platform for common software. In addition, some programs are listed under more than one category.

The first caveat is that "non-comercial" means that there is no licensing fee for academic or personal use, though a Use Agreement may have to be signed. No claim is made that all of these program are free to use at commercial institutions; the web site for the programs will have to be consulted for any restrictions.

The second caveat is that the compiled code for the MacOS was compiled for the Power series of CPUs (i.e. G4 and G5). There is no guarantee that these codes will run on the new Intel chips and the program owners will have to be contacted to see if new versions will be made available.

The third caveat is that if the program is distributed as source, the user is required to have the proper compiler (e.g. Fortran, C, C++) or runtime environment (e.g. Python).

Finally, it is likely that these lists contain errors. A program may be placed in the wrong category or included in the list for the wrong operating system. In addition, it is possible that an extremely useful program has been accidentally excluded. If any of these are true, please send me (Brian T. Luke) and email (BTLUKE@AOL.COM) and let me know. Please do not send me information on commercial packages; this list is only for programs that are free for acadimic or personal use.

 

Categories

Quantum Chemistry Windows | Linux/Unix | MacOS
Included in this category are numerical Hartree-Fock methods, programs that calculate all integrals over basis sets of Gaussian functions, and Density Functional Theory (DFT) programs.

Semi_Empirical Modeling Windows | Linux/Unix | MacOS
This category includes methods based on the Schrodinger equation where some or all of the integrals are replaced with constants, or constants times the overlap integral, that have been optimized to fit to experiment. It ranges from Extended Huckel Theory to Hamiltonians based on the neglect of differential overlap at various levels.

Molecular Modeling Windows | Linux/Unix | MacOS
This category contains methods based on classical mechanics where bonds are replaced by springs. Included in this category are programs that determine the structure of molecules from simple liquids to proteins, and follow their motion by molecular dynamics, Monte Carlo, and Brownian Dynamics simulations. In also includes programs that study intermolecular interactions, including docking a substrate into a protein's active site and the solvation of molecules. some or all of the integrals are replaced with constants, or constants times the overlap integral, that have been optimized to fit to experiment. It ranges from Extended Huckel Theory to Hamiltonians based on the neglect of differential overlap at various levels.

Molecular Graphics Windows | Linux/Unix | MacOS
This category contains all programs that deal with the coordinates of molecules. In contains programs to convert from one coordinate system to another, graphically display molecules, and perform an analysis of the geometry. Other programs determine the molecular surface of a molecule and plot molecular orbitals. Most programs deal with isolated molecules, though some handle molecular crystals.

Teaching Chemistry Windows | Linux/Unix | MacOS
This category contains programs that may be useful for students. It includes interatcive Periodic Tables, programs that explore the structure of proteins, and programs dealing with chemical reactions and equilibrium.

General Chemistry Windows | Linux/Unix | MacOS
This category contains programs that may not fit well into the other categories. Included are programs for atmospheric models, chemical reactions, and organic synthesis. Mathematical techniques like optimization and machine learning are also included.

NMR Analysis Windows | Linux/Unix | MacOS
This category contains programs that analyse or display NMR spectra, or use the internuclear separations to deduce possible molecular structures. Included are programs for atmospheric models, chemical reactions, and organic synthesis. Mathematical techniques like optimization and machine learning are also included.