CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Structure selection

Structure selection

The following options are available when Structure is selected from the list of properties.

Results file: Select the CASTEP results file from which the structure information will be taken. When more than one set of results is available, use the ... button to browse the current directory and appropriate subdirectories for results files.

Update structure from CASTEP output: Restores atomic coordinates and cell parameters from the CASTEP results file.

This button is enabled only if the current document contains a structure for which CASTEP results are available.

Create trajectory: Creates a trajectory (.xtd) file from the results of a CASTEP Geometry Optimization, Dynamics or TS Search task.

This button is enabled only if the current document contains a structure for which CASTEP trajectory results are available.

Access methods

Menu Modules | CASTEP | Analysis | Structure
Toolbar CASTEP | Analysis | Structure
See Also:

Geometry optimization
Dynamics
Analyzing CASTEP results
Updating structure
CASTEP Analysis dialog

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
Legal Notices