Qbox software free download is a tools for molecular dynamics simulation in computational chemistry. Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.
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Molden software free download is a package for displaying Molecular Density and program of molecular and electronic structure from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN in Computational Chemistry. the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile.
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JOELib/JOELib2 software free download is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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JChemPaint software free download is a Chemical 2D structure editor application and chemical structure drawing applet based on the Chemistry Development Kit.
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PyQuante software download is a tool for Python Quantum Chemistry and programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many “rate-determining” modules also written in C for speed. The resulting code, though not as fast as Jaguar, NWChem, Gaussian, or MPQC, is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine.
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Ghemical software free download is a computational chemistry software package and has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.
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