> 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.
Two quick notes, since I see Noel answered some of the other questions 1) Don't bother with Ghemical. We implemented it because it was easy and there was an existing open source implementation for validation. It's basically the old Tripos force field, so UFF and MMFF94 both have significant advantages. 2) One warning. Your code is licensed under the LGPLv3, which is incompatible with the GPLv2 license of Open Babel. My suggestion is to use "LGPLv3 or GPLv2", which will work fine. As far as the gradient, we'd need to expose that -- it's not something which anyone considered would be very useful. It could certainly go into SVN trunk for the OB-2.3 releases. (You can already get the forces on each atom if that's enough for you.) Cheers, -Geoff ------------------------------------------------------------------------------ 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
