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<title>GAMGI Interfaces: Atom Modify</title>
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<h1>Atom Modify</h1>
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<li><a href="modify_element.html">Element</a></li>
<li><a href="modify_property.html">Property</a></li>
<li><span>Analysis</span></li>
<li><a href="modify_position.html">Position</a></li>
<li><a href="modify_view.html">View</a></li>
<li><a href="modify_length.html">Length</a></li>
<li><a href="modify_angle.html">Angle</a></li>
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Change here the characterization features of an atom (or list of atoms,
previously selected with Atom->Select, when <b>Global</b> is pressed).
Parameters for empty entries or <b>Local</b> choices remain unchanged.
<h3>Temperature</h3>
Temperature information is needed to calculate Debye-Waller temperature
factors, which, together with structure factors, are needed to calculate
accurate X-ray and electron diffraction patterns.
<h3>Occupancy</h3>
Although by default all atoms have occupancy 1.0, many experimental
results can only be explained assuming that some positions are not always
occupied by the same type of atom. Therefore these atoms have an average
occupancy between 1.0 and 0.0. Apart from the structural information
in itself, carried in these occupancy factors, they are needed to
accurately calculate the diffraction structure factors and the
corresponding diffraction patterns in solids and liquids.
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