About the charge used in dihedral fitting

selimsami / qforce

Apache License 2.0

57 stars 13 forks source link

About the charge used in dihedral fitting #31

Open xiki-tempula opened 2 years ago

xiki-tempula commented 2 years ago

I wonder if the charges used in the dihedral fitting are symmetrised? For example, the three hydrogens in the methyl group would have the same partial charge during the fitting procedure.

selimsami commented 2 years ago

You are right, it seems they are not. I will work on an update.