Farhad Gharagheizi

Toshihiko I am not still convinced with the solution Bob offered because it is not clear how Jmol does calculate the box and whether there is a mathematical proof that it ends with the minimum bounding box. As I mentioned in my earlier email, finding the minimum perimeter bounding box is a well-discussed optimization problem. In order for it to be used as a molecular descriptor/property, the method must give the real minimum bounding box not just an approximated vale of that. Best regards Farhad...

Hi everyone Finding "minimum perimeter bounding box" is one of the famous optimization problems. So, as far as I know, there is no way you can do that in Jmole as Jmol has not been designed to go that deep in optimization methods. In a previous study (https://pubs.acs.org/doi/abs/10.1021/acsami.2c12485), I applied Jmol to read the structure file and to export the xyz coordinates to a text file. I then applied the MATLAB Global Optimization Toolbox to read the coordinates and to calculate the minimum...

Questions regarding Jmol commands