Atomic coordinate file: Difference between revisions
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Atomic coordinate files are the data files that specify three-dimensional (3D) molecular structures. At a minimum, they must specify the positions of each atom in space, typically with X, Y and Z Cartesian coordinates. | ==Definition== | ||
Atomic coordinate files are the data files that specify three-dimensional (3D) molecular structures. At a minimum, they must specify the positions of each atom in space, typically with X, Y and Z Cartesian coordinates, and the chemical element each atom represents. | |||
==Data Formats: PDB, mmCIF, etc.== | |||
Atomic coordinate files use many possible data formats. The XYZ format (file type .xyz) is specifies only the coordinates for each atom, and is useful for small molecules. This format is not adequate for macromolecules because additional information is needed for their atoms. | Atomic coordinate files use many possible data formats. The XYZ format (file type .xyz) is specifies only the coordinates for each atom, and is useful for small molecules. This format is not adequate for macromolecules because additional information is needed for their atoms. | ||
