Hi all I'm trying to design a calculator for use with ASE (Atomic Simulation Environment: https://wiki.fysik.dtu.dk/ase/) which uses openbabel to get energies using UFF and ghemical (for now). For this, I have a couple of questions.
Is it possible to automatically add bonds. In our code, we do not represent bonds as we usually just perform DFT calculations. I know that avogadro/openbabel adds bonds automatically when reading an .xyz file with openbable, so this should be possible. When I set up the force field, I can get the energy with FF.Energy(). Is it possible to get the gradient with respect to nuclear/atomic coordinates. Something like this must be available for use in openbabels internal structure optimizers. I can see OBForceField has a protected method GetGradient. Does this give me that, and how do I access it from python? For the record: I need the forces to perform some specialized optimizations, such as the Nudge Elastic Band method. Thanks for your time reading this. Best regards Troels Kofoed Jacobsen ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
