Allows to graph different quantities for a given trajectory. A ‘save’ button also gives the opportunity to save the data to file.
This example plots the maximal force for each image i and could help in investigating the convergence properties for relaxations:
i, e-min(E), fmax
These are the symbols that can be used:
|d(n1,n2)||distance between two atoms|
|R[n,0-2]||position of atom number n|
|i||current image number|
|E[i]||energy of image number i|
|F[n,0-2]||force on atom number n|
|M[n]||magnetic moment of atom number n|
|A[0-2,0-2]||unit-cell basis vectors|
|a(n1,n2,n3)||tangle between atoms n1, n2 and n3, centered on n2|
|dih(n1,n2,n3,n4)||dihedral angle between n1, n2, n3, and n4|
|T||temperature (requires velocity)|
Allows to play the current trajectory as a movie using a number of different settings. Default duration is 5 s.
Allows to set (or remove) constraints based on the currently selected atoms.
Graphical interface to the ASE povray interface, ideally it requires that povray is installed on your computer to function, but it also can be used just to export the complete set of povray files.
The texture of each atom is adjustable: The default texture is applied
to all atoms, but then additional textures can be defined based on
Create new texture from current selection). These can
be obtained either from selecting atoms by hand or by defining a
selection with a boolean expression, for example
Z==6 and x>5 and
y<0 will select all carbons with coordinates x>5 and y<0. The
available commands are listed in the
Help on textures window.
A movie-making mode (
render all N frames) is also available. After
rendering, the frames can be stitched together using the
unix program e.g.
localhost:doc hanke$ convert -delay 4.17 temp.*.png temp.gif
For this particular application it might be a good idea to use a white background instead of the default transparent option.
Allows selected atoms to be moved using the arrow keys. The direction
is always parallel to the plane of the screen. Two possible movements
are available: Just pressing the arrow keys will move by 0.1
shift + arrow keys will move by 0.01 Angstrom.