Hi Geoff, List, I'm working with a student to implement a BFGS minimizer for the OBForceFields. Do any utilities already exist to test these minimizers, or is there a test system that anyone can recommend?
My current plan is to grab some structures from the MMFF94 test set, distort and reoptimize them, then use OBAlign or similar to calculate a RMSD between the reference and optimized structures. Thanks, Dave ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
