On 08/06/2012 04:02 PM, Geoff Hutchison wrote:
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
Thanks again for quick help!I tried this but my non-hydrogen atoms have not been fixed during minimization ... Finally, I found a way to get it working by calling the pFF->Setup(OBMol&, OBFFConstraints&) method with previously defined constraints (AddAtomConstraint) on the non-hydrogen atoms.
-- Philipp Thiel Diplom-Inform. (Bioinformatics) Chemical Genomics Centre of the MPG Otto-Hahn-Straße 15 D-44227 Dortmund Tel: +49-231-1332729 Fax: +49-231-1332797 eMail: philipp.th...@cgc.mpg.de
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