On Tue, Jan 3, 2012 at 11:09 PM, Geoff Hutchison <ge...@geoffhutchison.net> wrote: > On Jan 3, 2012, at 2:45 PM, David Lonie wrote: >> beyond the trust radius. I didn't track down which is happening, but >> switching to the Newton2Num line-search method fixes the problem for >> me (see OBForceField::SetLineSearchType()). > > Do you think we should switch the default to the Newton line search?
>From my minimal testing, it seems to be more reliable. I haven't done any real benchmarking, but from counting energy evaluations, the expense shouldn't be too different. The Newton2NumLineSearch method performs 10-11 energy evaluations, and the LineSearch(double *, double *) method also performs 10 evaluations, unless the energies converge to 1e-3 sooner than that. I'll push a patch that makes the Newton line search default if there are no objections. Dave ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
