Jean-Paul, On Tue, Feb 14, 2012 at 11:41 AM, JP <[email protected]> wrote: > > A quick question -- where are the UFF forcefield parameters defined? > In particular - I am interested in allowable bond lengths between different > atom types.
They are in $RDBASE/Code/ForceFields/UFF/Params.cpp http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/ForceField/UFF/Params.cpp?revision=1528&view=markup -greg ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
