Activity for Farhad Gharagheizi
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Farhad Gharagheizi posted a comment on ticket #263
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...
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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...
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Questions regarding Jmol commands
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