This was not reading correctly for all the Gaussian 16 dihedral output files, so this should fix it.
I have attached a plotted output file from the PR's data, which seems to produce the correct results. We will ask the person who created the issue, @GuiLingfeng, to confirm.
Once confirmed, I will merge this PR.
@GuiLingfeng if you want to provide a mol2, pdb and psf, or similar file, or even just the MM force field parameters, I can add the whole fitting as a test also.
This was not reading correctly for all the Gaussian 16 dihedral output files, so this should fix it.
I have attached a plotted output file from the PR's data, which seems to produce the correct results. We will ask the person who created the issue, @GuiLingfeng, to confirm.
Once confirmed, I will merge this PR.
@GuiLingfeng if you want to provide a mol2, pdb and psf, or similar file, or even just the MM force field parameters, I can add the whole fitting as a test also.