which option we need to choose while optimization of protein-ligand complex snapshort via using guassian while selecting a file at the very initial.
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Priyanka Choudhary When using Gaussian to optimize a protein-ligand complex snapshot, the file selection is determined by the format of the initial snapshot and the type of computation desired. PDB, MOL2, and SDF are some typical file formats that may be utilized for a protein-ligand complex snapshot.
When you pick a file, you must select the correct input file type for your snapshot. You may also be asked to pick the degree of theory and the sort of calculation (e.g., optimization, frequency calculation, etc.) that you wish to do.
In addition, depending on the precise calculation or optimization you are conducting, you may need to enter any extra keywords or settings. It is advised that you consult the Gaussian handbook for guidance during the procedure.
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