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Molecule builder-editor for Windows, Linux, Unix, and macOS. All source code is licensed under the GNU General Public License (GPL) version 2. Supported languages include: Chinese, English, French, German, Italian, Russian, Spanish, and Polish. Supports multi-threaded rendering and computation.
Linux, macOS, Windows: GPL: University of Helsinki: Apache Taverna: Written in Java: Linux, macOS, Windows: Apache License 2.0 Apache Software Foundation, myGrid: Ascalaph Designer: Computer program for general purpose molecular modelling for molecular design and simulations. Windows: GPLv2: Agile Molecule AutoDock: Suite of automated docking tools
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and general set of tools for molecular mechanics and molecular dynamics, with some special features for biomolecules. The core of the software is a modular set of callable routines which allow ...
A nanowire is a nanostructure in the form of a wire with the diameter of the order of a nanometre (10 −9 m). More generally, nanowires can be defined as structures that have a thickness or diameter constrained to tens of nanometers or less and an unconstrained length.
Most types of molecular wires are derived from organic molecules. One naturally occurring molecular wire is DNA.Prominent inorganic examples include polymeric materials such as Li 2 Mo 6 Se 6 [1] and Mo 6 S 9−x I x, [2] [3] [4] [Pd 4 (CO) 4 (OAc) 4 Pd(acac) 2], [5] and single-molecule extended metal atom chains (EMACs) which comprise strings of transition metal atoms directly bonded to each ...
charmm – The name of the program (or script which runs the program) on the computer system being used. filename.inp – A text file which contains the CHARMM commands. It starts by loading the molecular topologies (top) and force field (par). Then one loads the molecular structures' Cartesian coordinates (e.g. from PDB files).
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.