Minimization of Energy
Energy minimization is essential to determining the proper atomic arrangement in space since the drawn chemical…
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August 5, 2020
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XYZ File Format
The XYZ format is a chemical file format. There is no formal standard and several variations…
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April 16, 2020
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PDB File Format
The Protein Data Bank (PDB) is a database for the three-dimensional structural data of atomic compounds,…
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April 3, 2020
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Tersoff Potential
The particle simulation methods, such as the molecular dynamics method and the Monte Carlo method, allow…
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March 31, 2020
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Integration Methods for Molecular Dynamics Approach
The step by step solution of the equations of motion using a finite difference approach is…
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February 20, 2020
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The Molecular Dynamics Process
Classical molecular dynamics (MD) is a branch of computational science that focuses on simulating the motion…
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February 17, 2020
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