Hi All,
I am working on a script where I need to lookup the gaff or ghemical
torsion parameters for a particular degree of freedom. The problem I am
having is I cannot locate the function within the python API. I can
setup a force field, run calculations and locate partial charges and
atom types. However, I can't seem to access any thing else about the
potential energy terms.
To my knowledge the GetParamters() function listed in the OBForceField
Class documentation is not present in the python API.
I am running openbabel 3.1.1 installed from conda forge.
Externally I can see the function I need in forcefield.cpp just not in
the python library.
Thanks,
Richard
An example of my code:
from openbabel import openbabel
obconversion = openbabel.OBConversion()
obconversion.SetInAndOutFormats("xyz", "xyz")
mol = openbabel.OBMol()
obconversion.ReadFile(mol, file)
obpp=openbabel.OBFFParameter() #class is present but...???
obff=openbabel.OBForceField.FindForceField("gaff")
obff.Setup(mol)
obff.GetPartialCharges(mol)
obff.GetAtomTypes(mol)
mol_atoms = openbabel.OBMolAtomIter(mol)
for atom in mol_atoms:
print( atom.GetData("FFAtomType").GetValue() )
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