On 4 January 2012 12:53, David Lonie <lonieda...@gmail.com> wrote: > 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.
Is there any objective way to decide which is better? e.g. for a set of 10000 3D structures and the same starting point, which of the two search methods converges to a minimum? is the minimum at lower energy? etc? > 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 ------------------------------------------------------------------------------ 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
