Hi all,
I'm having issues with OBForceField.
I perform a crude layout of a SMILES string using a simulated
annealing method. I then pass the resulting structure to an
OBForceField instance to generate more accurate geometry. However, the
coordinates in the OBMol operated on remain the same after performing
the force field simulation. I'm using the UFF force field.
I've used the demo code listed in the OBForceField API documentation,
and then view the resulting coordinates by
FOR_ATOMS_IN_MOL(atom, mol)
{
// ...
cout << atom->GetX() << ","
<< atom->GetY() << ", "
<< atom->GetZ() << endl;
}
It is clear from the output that the positions remain identical. Yet
the OBFF logs a successful convergence:
C O N J U G A T E G R A D I E N T S
STEPS = 1000
STEP n E(n) E(n-1)
--------------------------------
1 141098.938 468447.427
6 43405.513 43405.513
CONJUGATE GRADIENTS HAS CONVERGED
Has anyone a suggestion as to why this is happening? Any advice would
be welcome.
With thanks and kind regards,
David
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