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  2. XDrawChem - Wikipedia

    en.wikipedia.org/wiki/XDrawChem

    Detection of structures, text, and arrows, and their automatic placement; Can automatically draw rings and other structures - has all standard amino acids and nucleic acids in a built-in library; Retrieval of structures from a network database based on CAS number, formula, or name; Retrieval of information on a molecule based on a drawing

  3. GROMOS - Wikipedia

    en.wikipedia.org/wiki/GROMOS

    GROningen MOlecular Simulation (GROMOS) is the name of a force field for molecular dynamics simulation, and a related computer software package. Both are developed at the University of Groningen, and at the Computer-Aided Chemistry Group [1] at the Laboratory for Physical Chemistry [2] at the Swiss Federal Institute of Technology ().

  4. ABINIT - Wikipedia

    en.wikipedia.org/wiki/ABINIT

    ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License.ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids.

  5. Quantum ESPRESSO - Wikipedia

    en.wikipedia.org/wiki/Quantum_ESPRESSO

    Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft).

  6. Jmol - Wikipedia

    en.wikipedia.org/wiki/Jmol

    Jmol is computer software for molecular modelling chemical structures in 3-dimensions. [2] Jmol returns a 3D representation of a molecule that may be used as a teaching tool, [ 3 ] or for research e.g., in chemistry and biochemistry .

  7. ChemWindow - Wikipedia

    en.wikipedia.org/wiki/ChemWindow

    ChemWindow is a chemical structure drawing molecule editor and publishing program now published by John Wiley & Sons as of 2020, [1] originally developed by Bio-Rad Laboratories, Inc. [2] [3] It was first developed by SoftShell International in the 1990s. [4]

  8. SIESTA (computer program) - Wikipedia

    en.wikipedia.org/wiki/SIESTA_(computer_program)

    SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

  9. List of molecular graphics systems - Wikipedia

    en.wikipedia.org/wiki/List_of_molecular_graphics...

    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 ...