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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 Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes ...
Elmer - an open-source multiphysical simulation software for Windows/Mac/Linux. FlightGear-a free, open-source atmospheric and orbital flight simulator with a flight dynamics engine (JSBSim) that is used in a 2015 NASA benchmark [1] to judge new simulation code to space industry standards.
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 .
Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR: LGPL open-source: Standalone program [7] Cn3D: Free open-source: Standalone program [8] In the NCBI C++ toolkit Coot: XRD: Free open-source: Gabedit: XRD MM: Free open-source: C [9] Jmol: Free open-source: Java (applet or standalone program) Transpiled ...
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
CrystalExplorer (CE) is a freeware designed to analysis the crystal structure with *.cif file format. [1]CE is helpful to investigate different areas of solid-state chemistry such as Hirshfeld surface analysis, intermolecular interactions, polymorphism, effect of pressure and temperature on crystal structure, single-crystal to single-crystal reactions, analyzing the voids present in crystal ...
This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software; the GNU project in particular objects to their works being referred to as open-source. [1]
MetaMorpheus is a proteomics search software developed at the University of Wisconsin-Madison with integrated calibration, post-translational modification discovery, bottom-up and top-down proteomics search, cross-linking mass spectrometry (XL-MS) search, proteogenomic search, and label-free quantification (LFQ) capabilities.