> 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.
This makes the most sense. However, it's tricky to determine "end points" on geometry optimizations. I guess I'd add some code which checks the forces or gradients when "done" to ensure they're minimal. -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ 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
