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In graph theory, the degree of a vertex is its number of connections. In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence.
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
Origin is a proprietary computer program for interactive scientific graphing and data analysis. It is produced by OriginLab Corporation, and runs on Microsoft Windows. It has inspired several platform-independent open-source clones and alternatives like LabPlot and SciDAVis. Graphing support in Origin includes various 2D/3D plot types.
The tool comes pre-programmed with 36 different example graphs for the purpose of teaching new users about the tool and the mathematics involved. [15] As of April 2017, Desmos also released a browser-based 2D interactive geometry tool, with supporting features including the plotting of points, lines, circles, and polygons.
plots and charts from data Plotly: GUI, command line Python: Commercial: No 2012: Any (web-based) plots and charts in browser, web-sharing and exporting, drag-and-drop data import, Python command line plotutils: command line, C/ C++: GPL: Yes 1989: September 27, 2009 / 2.6: Linux, Mac, Windows: Collection of command line programs, C/C++ API PLplot
Download QR code; Print/export Download as PDF; ... Boiling point (°C) K b (°C⋅kg/mol) Freezing point (°C) K f (°C⋅kg/mol) Data source; Aniline: 184.3 3.69 ...
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.
If a gap exists between the solidus and liquidus it is called the freezing range, and within that gap, the substance consists of a mixture of solid and liquid phases (like a slurry). Such is the case, for example, with the olivine ( forsterite - fayalite ) system, which is common in Earth's mantle .