I am currently working on this issue and I would greatly appreciate any feedback, especially in relation to crystallographic structure data and how it can be used in calculations, especially with MOPAC.
Hello, thanks for your answer!
I had studied these two publications, they are very interesting!
In fact, one thing I was working on was to reproduce nano QSAR calculations on metal oxides I found in"Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles", one of the few papers to provide detailed data on descriptor calculations.
I wanted to perform calculations using the CIF files. I followed a path to convert it to PDB using Mercury and then input it to MOPAC, but I am not sure I can trust the results of the calculations.
OpenBabel does the conversion, but it seems to miss a lot of information in the conversion it offers.
Is there a more direct/trustoworthy way to convert the CIF file to Mopac input?
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