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The main MSYS2 environment provides a package manager (Pacman from Arch Linux), a bash shell, and other Unix programs. It uses a runtime library msys-2.0.dll (~20MB) that is derived from the Cygwin library cygwin1.dll, and is updated regularly to keep track of the Cygwin development. It is intended as a development environment, one that ...
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 .
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.
Free open source: Orac download page: NAMD + VMD: Yes Yes Yes Yes No Yes I Yes Yes Fast, parallel MD, CUDA Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods
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Easotope software archives, organizes, and analyzes mass spectrometer data. It is currently oriented toward clumped CO 2 analysis but is also useful for bulk CO 2 work and expandable to other isotopic systems. El-MAVEN Open-source Desktop software by Elucidata processes labeled LC-MS, GC-MS and LC-MS/MS data in open-formats (mzXML, mzML, CDF).
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 .
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]