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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.
High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...
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.
Pages in category "Computational chemistry software" The following 106 pages are in this category, out of 106 total. This list may not reflect recent changes .
VisualSim Architect – an electronic system-level software for modeling and simulation of electronic systems, embedded software and semiconductors. VSim - a multiphysics simulation software tool designed to run computationally intensive electromagnetic, electrostatic, and plasma simulations. zSpace – creates physical science applications
Computational chemistry software (3 C, 106 P) F. Free chemistry software (16 P) M. ... Text is available under the Creative Commons Attribution-ShareAlike 4.0 License
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Software Creator Initial release Software license [a] Open source Platform Written in Interface OpenMP support OpenCL support CUDA support ROCm support [1] Automatic differentiation [2] Has pretrained models Recurrent nets Convolutional nets RBM/DBNs Parallel execution (multi node) Actively developed BigDL: Jason Dai (Intel) 2016 Apache 2.0 ...