> preliminary random rotor search. If this distance in the input structure is > close (~0.1Å) to the constraint requirement, things turn out fine, but things > go badly wrong when it's not close; the molecule basically blows up, and > other curiosities occur, such as the CG optimization being both instantaneous > and independent of changing the number of steps from 5000 to 12000.
It's possible it's a lingering bug in the constraints code. Have you tried using steepest descent? If you're far from the minima, this is probably a better strategy anyway. I will do SD for rough optimizations from bad input, and then after 500 steps or so, I'll switch to CG. If SD doesn't work, let me know and I'll check more carefully for "explosions" in the code -- it's usually a division by a near-zero value somewhere. Hope that helps, -Geoff ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
