OutputDesorptionTrajectory
To avoid outputting DynamicsVariables for an entire trajectory, save them only for time steps in which a defined fragment's (certain atom numbers) center of mass is moving away from a surface (e.g. defined by surface normal vector).
OutputDesorptionAngle
Use DynamicsVariables from a desorption event (as described above) to determine desorption angle relative to the surface normal vector.
Related to NQCD/DiatomicBasics#1.
New output options for dynamics simulations.
OutputDesorptionTrajectory To avoid outputting DynamicsVariables for an entire trajectory, save them only for time steps in which a defined fragment's (certain atom numbers) center of mass is moving away from a surface (e.g. defined by surface normal vector).
OutputDesorptionAngle Use DynamicsVariables from a desorption event (as described above) to determine desorption angle relative to the surface normal vector.