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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 ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
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).
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
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