Dihedral angle in FFparam-gui

Hello PSI4 member,

I am developing a charmm-based force field parameter in FFparam-gui.
I want dihedral fitting of my ligand molecule but when I hit the command in the ffparam-gui, files were not created. It shows me the following error in the terminal:

ERROR:root:Uncaught Exception
Traceback (most recent call last):
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/FFPMainWindow.py”, line 1297, in execute_56
file2disp = self.chk.CreateQM(“dihe”,filein=coor,work_dir=self.qm_dir,recenter=False,qmeng=qmengi,qmtop=qmtop,char=chari,mult=multi,dihatomnam=dihl,dihrange=dihr)
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/Windowsaction.py”, line 165, in CreateQM
fileout=piwclass.run(‘bondedscan’,outpath=work_dir,bonded=[bonded],coor=self.coords,fixed=False)
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/script_core/Psi4InputWriter.py”, line 307, in run
writtenfile=func(data,Psi4header)
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/script_core/Psi4InputWriter.py”, line 565, in writebondedscan
scantype[0],scannames,targetrange=[start,step,incr],pathfilebase=crdfn,writepy=True,multiplicity=self.multiplicity)
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/script_core/ffp_rdkit.py”, line 182, in init
self.__transform()
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/script_core/ffp_rdkit.py”, line 288, in __transform
newcoor=self.__transformcore(mol,self.coor,self.changetype,self.scanatomnr,values[val])
File “/home/abhatt/anaconda3/envs/ffpenv/lib/python3.7/site-packages/ffparam-1.0.0-py3.7.egg/ffparam/script_core/ffp_rdkit.py”, line 251, in __transformcore
AllChem.EmbedMultipleConfs(tmp,1)
RuntimeError: Pre-condition Violation
getNumImplicitHs() called without preceding call to calcImplicitValence()
Violation occurred on line 297 in file Code/GraphMol/Atom.cpp
Failed Expression: d_implicitValence > -1
RDKIT: 2022.09.3
BOOST: 1_78

I have checked my molecule and charges and hydrogen position and they all are correct. For the testing purpose, I chose Gaussian and it generates an input file, but Psi4 gives me an error only for the dihedral part.

Kindly guide me to solve the problem.

Best Regards
Aashish

Psi4 does not give you an error. The FFparam-gui writer gives you an error.

Go ask the developers of the FFparam-gui.