On 10/06/2014 02:22 PM, Robert Hanson wrote: > On Mon, Oct 6, 2014 at 6:32 AM, Rolf Huehne <rhue...@fli-leibniz.de> wrote: > >> Hi developers, >> >> >> Q: I was wondering if it might be possible to achieve this by tuning the >> 'minimize' command with some extra parameters or maybe by enabling to >> define a custom 'minimize' function? >> >> > I think if you did UFF minimization you could adapt > j2s/J/minimize/forcefield/data/UFF.txt to just about anything you wanted to. > Bob, do you really think that it will be possible to adapt the parameters in the UFF file to cope with "atoms" that can have several hundred or even thousands of "bonds" and get a reasonable network layout? At a first glance it doesn't look very likely for me. But I must admit that I have never dealt with UFF or something similar before.
Regards, Rolf -- Rolf Huehne Postdoc Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI) Beutenbergstrasse 11 07745 Jena, Germany Phone: +49 3641 65 6205 Fax: +49 3641 65 6210 E-Mail: rhue...@fli-leibniz.de Website: http://www.fli-leibniz.de Scientific Director: Prof. Dr. K. Lenhard Rudolph Head of Administration: Dr. Daniele Barthel Chairman of Board of Trustees: Dennys Klein VAT No: DE 153 925 464 Register of Associations: No. 230296, Amtsgericht Jena Tax Number: 162/141/08228 ------------------------------------------------------------------------------ Slashdot TV. Videos for Nerds. Stuff that Matters. http://pubads.g.doubleclick.net/gampad/clk?id=160591471&iu=/4140/ostg.clktrk _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
