Saving configurations for analysis with other codes

Dissolve contains several analysis modules that can calculate a variety of properties as your simulation proceeds. You even have the option to construct your own custom analysis routine by utilising the AnalyseModule. However, sometimes there are existing external codes that do just what you need - in those situations, you can get Dissolve to write a “trajectory” of a configuration’s evolution as the simulation progresses.

To do so, simply create a separate layer containing an ExportTrajectory module:

Layer  'Export'
  Frequency  1

  Module  'ExportTrajectory'
    Configuration  'Bulk'
    Format  'xyz'  trajectory.xyz'
    EndFormat
  EndModule
EndLayer

Just change MyConfiguration to match the name of the target configuration, and the filename to taste. The trajectory file will be appended to if it already exists (meaning that you can restart your simulation and any previously-saved frames in the trajectory will be retained).