Qbox List

It often happens that one wants to measure some geometric property (distance, angle or torsion) after running a simulation or geometry optimization. If this is known in advance of the simulation, it can be done by including the appropriate distance, angle or torsion command in the input file. If this was not done, the quantity can be extracted from the output file using the qbox_distance.py, qbox_angle.py or qbox_torsion.py scripts, for example Note that the scripts can also be used on a restart file, or a stripped version of a restart file created using the get_atomset.sh script Note that the value saved in the restart file is not exactly the same as the last value found in the output file, which is computed from atomic positions before the last step was done.