Hello,
I am trying to use the optimize options of OpenBabel. I have written
the following code using some of the online examples (I am simplifying
the code), but it doesn't work as expected:
// Open the file
OpenBabel::OBConversion obConversion;
OpenBabel::OBMol obMol;
obConversion.SetInFormat("xyz");
obConversion.ReadFile(&obMol,"Ligand.xyz");
// Define the forcefield
OpenBabel::OBForceField *ff = OpenBabel::OBForceField::FindForceField("MMFF94");
// Setup the forcefield.
ff->Setup(obMol);
// Print the energy and unit before optimization
cout << ff->Energy() << " " << ff->GetUnit() << endl;
// Perform the minimization
ff->SteepestDescent(1000);
cout << ff->Energy() << " " << ff->GetUnit() << endl;
ff->ConjugateGradients(1000);
cout << ff->Energy() << " " << ff->GetUnit() << endl;
// Write the output
OpenBabel::OBMol mol;
OpenBabel::OBConversion conv;
ff->GetCoordinates(mol);
conv.SetOutFormat("xyz");
conv.WriteFile(&mol,"Ligand_Opt.xyz");
cout << mol.NumAtoms() << endl;
The output is for example:
285.045 kcal/mol
57.897 kcal/mol
57.8942 kcal/mol
0
So the two optimization are working. However, the molecule is not
written in the Ligand_Opt.xyz file since the mol object is empty as
seen by the "0" in the output. I must be doing something wrong with
"ff->GetCoordinates(mol);" but I have not find what.
Can you please help me or point me toward the good direction.
Thank you
Nicolas
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