I'm attempting to follow the ONIOM QM/MM preparation tutorial found in Chapter 9 of the _Exploring Chemistry with Electronic Structure Methods_, 3rd Edition from Gaussian (https://gaussian.com/expchem3/). That tutorial works with a modified variant of the green fluorescent protein, GFP, (1w7s.pdb). The tutorial uses R.E.D. III tools to compute the RESP charges on the chromophore portion (that software appears to no longer be available for download). There are unfilled valances where the chromophore attaches to the protein. Methyl groups replace these unfilled valances prior to RESP calculation. The tutorial says to tell the RED software not to calculate RESP charges for these methyl groups. Is it possible (or even necessary) to do that when calculating RESP charges on the chromophore with Multiwfn? Thanks, in advance, for any advice.
]]>