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AutoDock is a suite of automated docking tools.

It offers a flexible rendering engine and a powerful plugin architecture.

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Avogadro Quantum Mechanics, Molecular Mechanics, 3D Viewer GPL, C++.

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It also provides an interface to PC GAMESS, NWChem and CP2K. Ascalaph Quantum is a GUI for preparing molecular mechanics calculations.Ascalaph Quantum Quantum Mechanics, Molecular Mechanics, 3D Viewer GPL, C++.

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ASAD is a software package developed for creating and integrating chemistry schemes in atmospheric models without the need to write any FORTRAN code to solve the chemical rate equations.AQUA is capable of calculating NOE violations, the level of completeness of NOEs based on the structure. AQUA is a suite of programs for Analyzing the QUAlity of biomolecular structures that were determined via NMR spectroscopy.In addition to standard features, like numerically stable molecular dynamics, fast multipole method for including all atoms in the calculation of long range potentials and robust structural optimizers, it has a flexible choice of potentials and a simple yet powerful ability to manipulate molecules and analyze individual energy terms. It can manipulate both small molecules and macromolecules including proteins, nucleic acids and other polymers. AMMP is a modern full-featured molecular mechanics, dynamics and modeling program.AMMP Molecular Dynamics, Molecular Mechanics GPL, C.

Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation).

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.

2D is a numerical Hartree-Fock program for diatomic molecules.

Berikut ini contoh software yang open source dan gratis berbasis linux yang berkaitan dengan materi ilmu kimia, baik tingkat sma maupun perguruan tinggi. Guru tinggal memilih mana software yang baik, utama, penunjang yang dapat digunakan siswa. Banyak sekali sumber di internet yang memberikan sotware bebas alias freeware. Sebagai pengajar kimia, tentu saya terbiasa mencari dan memilih software yang sesuai dengan materi yang akan diajarkan. Kewajiban guru atau pengajar untuk menyediakan sumber-sumber informasi, salah satunya adalah sumber internet dan software, mengingat sekarang hampir tidak ada segmen kehidupan masyarakat yang tidak tersentuh komputer. Seiring dengan kemajuan iptek dan metode pengajaran, maka siswa dituntut lebih aktif untuk inkuiri dan menemukan hal-hal baru dan yang tidak tertulis dari buku teks. Bagi seorang guru atau pengajar, pilihan metode pengajaran mesti variatif, tidak melulu konvensional secara verbal. Sekedar berbagi tentang FOSS (Free Open Source Software) dan linux.

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