On Sat, Sep 18, 2010 at 4:03 PM, Paul Emsley <paul.ems...@bioch.ox.ac.uk> wrote: > > The (additional) useful thing libcheck can do is generate esd geometry > restraints for crystallographic refinement (something like the "spring > constants", e.g. 0.02A for a C-C single bonds, 3 degrees for C-C-C > angles etc. (atom type dependent, of course) - also planes and > torsions). I wonder how hard that would be to get > similar/compatible/corresponding numbers by digging into RDKit's UFF > (presumably that would be the way to do it). Any thoughts/advice?
Apologies for my ignorance about things crystallographic, but I'm not quite sure what you mean. Are you talking about accessing the geometric parameters themselves or adding special terms to the forcefield? Either is pretty straightforward. -greg ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
