Python

PyChem A platform-independent graphical environment for multivariate analysis incorporating a number of categorical and quanitative multivariate modelling routines

MMTK The Molecular Modelling Toolkit (MMTK) is an Open Source program library for molecular simulation applications. In addition to providing ready-to-use implementations of standard algorithms, MMTK serves as a code basis that can be easily extended and modified to deal with standard and non-standard problems in molecular simulations.



OEChem TK OEChem TK is a programming library for chemistry and cheminformatics that is fast and flexible. OEChem TK has many simple yet powerful functions that handle the details of working with small molecules, as well as an expanding number of functions for dealing with proteins. High-level functions provide simplicity while low-level functions provide flexibility.





Frowns Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry related algorithms. It is written in almost 100% Python with a small portion written in C++.



Open Babel Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.The Python interface to Open Babel is perhaps the most popular of the several languages that Open Babel supports





PyQuante PyQuante is an open-source suite of programs for developing quantum chemistry methods.

RDKit

RDKit is an Open-Source Cheminformatics Software. It has python API RDKit is an Open-Source Cheminformatics Software. It has python API



cclib cclib is a Python library that provides parsers for output files of computational chemistry packages. It also provides a platform for computational chemists to implement algorithms in a platform-independent way.

pyVib pyVib is a Python-based molecular graphics visualizer. It allows visualizing vibrational modes (from latest gaussian fchk files), the related IR/VCD/Raman/ROA spectra, the GCM's (group coupling matrices) and ACP's (atomic contribution patterns).



Thermopy Thermopy is a Python package that contains some useful functions for Thermodynamics and Thermochemistry. It is in early satages of development



Fortran



ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation).

COLUMBUS COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.



Dirac

Dirac (Direct Iterative Relativistic All-electron Calculations) uses FORTRAN (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. It solves the the 4-component DHF equations by the SCF iterative procedure and provides tools for analysis of the converged wave function.

CP2K

CP2K can perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. Density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials. MOSCITO

MOSCITO is designed for molecular dynamics simulations of condensed phase systems defined by classical molecular mechanics force-fields such as AMBER, OPLS, CHARMM and GROMOS. Gnu Xtal System

The Gnu Xtal System is a package of over sixty crystallographic programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, including charge density studies. The package contains interactive graphics tools.

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