> I am using OpenBabels C++ API to minimize ligands and I was wondering if
> there's a possibility to minimize hydrogens only?
Not directly, but it's a nice idea. You could do this right now by freezing
every heavy atom:
OBForceField* pFF = OBForceField::FindForceField("MMFF94");
if (!pFF->Setup(mol)) {
// error
}
FOR_ATOMS_OF_MOL(a, mol)
{
if (!a->IsHydrogen())
pFF->SetFixAtom(a->GetIdx()); // Fix the geometry of the heavy atom
}
// do what you want
Hope that helps,
-Geoff
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