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