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? -Geoff ------------------------------------------------------------------------------ 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
