On Oct 6, 2010, at 9:42 AM, françois Bagaïni wrote: > But When I fit the Nterminal ends of both molecules (initial conformer and > the result of the program), the C-terminal end is not superimposed. It looks > as if minimization can't deal with geometrical constraints. What's wrong in > my program?
Are you sure it's the minimization and not the WeightedRotorSearch call which has problems? I just tried what you asked in Avogadro (which uses OB for force fields and minimization) and I had no problems with freezing atoms for minimization. I'm just not sure that the conformer search handles constraints -- and I think that's where your problem is. What happens if you comment out the WeightedRotorSearch call? -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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
