When I try to use foyer to generate the itp file, I always get an error message "Found no types for atom 0 (16).". I am just wondering if I need to specify the atom type in column 6 in the mol2, and I see some example just do so. please help me with this, thanks.
Hi
When I try to use foyer to generate the itp file, I always get an error message "Found no types for atom 0 (16).". I am just wondering if I need to specify the atom type in column 6 in the mol2, and I see some example just do so. please help me with this, thanks.
Following is my script and the mol2 file.
from foyer import Forcefield import parmed as pmd
untyped_vbs = pmd.load_file('vbs.mol2', structure = True) ff = Forcefield(name = "oplsaa") vbs = ff.apply(untyped_vbs)
vbs.save("vbs.top")
vbs.mol2.txt