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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.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
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]
MOPAC was originally developed in Michael Dewar's research group in the early 1980s and released as public domain software on the Quantum Chemistry Program Exchange in 1983. [7] It became commercial software in 1993, developed and distributed by Fujitsu , and Stewart Computational Chemistry took over commercial development and distribution in 2007.
CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule. CAOS algorithms typically use two databases: a first one of known chemical reactions and a second one of known starting materials (i.e., typically molecules available commercially). Desirable synthetic plans cost less, have high ...
Molecular Operating Environment (MOE) HM MD MM NA QM SMI XRD: Proprietary: Windows, Linux, OS X; SVL programming language Build, edit and visualise small molecules, macromolecules, protein-ligand complexes, crystal lattices, molecular and property surfaces. Platform for extensive collection of molecular modelling / drug discovery applications ...
GNU GPL [11] Specialized CAS for group theory and combinatorics. GeoGebra CAS: Markus Hohenwarter et al. 2013 6.0.753.0: 3 January 2023: Free for non-commercial use [12] Freeware [12] Web-based or Desktop CAS Calculator GiNaC: Christian Bauer, Alexander Frink, Richard B. Kreckel, et al. 1999 1999 1.8.3: 23 March 2022: Free GNU GPL
BLIS also offers competitive performance for some cases of matrix multiplication in which one or more matrix operands are unusually skinny and/or small. [ 8 ] The framework achieves high performance by employing specialized kernels (typically written in GNU extended inline assembly syntax) along with cache and register blocking through matrix ...