From: <ten...@gm...> - 2006-06-07 07:58:07
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hi, yes the 3d modeller is working and for this I had implemented only the MMFF94 atom types (the atom type perception) and part of the parameter reading, to get e.g. bond length. But still some parameters are not correctly treated. Even if this would be correct, you would have 30% of a working forcefield. The missing 70% are the geometric optimizing algorithms and there interaction. best regards Christian > -------- Original-Nachricht -------- > Datum: Tue, 06 Jun 2006 08:48:48 -0400 > Von: Rajarshi Guha <rx...@ps...> > An: ten...@gm... > Betreff: Re: [Cdk-devel] how to use MMFF94 to get energy of a molecule? > > On Tue, 2006-06-06 at 08:25 +0200, ten...@gm... wrote: > > hi, > > > > the forcefield code is unsupported and was never really finished. I > > recomment not to use it. > > With MQL and the geometric optimising functions currently developed at > > Gisbert Schneiders group, one can think to refactor the force field > > and 3d modeller stuff (and atom type perception). > > I thought the 3d builder was usable? If thats the case wouldn't it imply > that the MMFF94 code is also usable? > > The Javadocs don't say anything about the status > > ------------------------------------------------------------------- > Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > Bus error -- driver executed. > > _______________________________________________ > Cdk-devel mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-devel -- Echte DSL-Flatrate dauerhaft für 0,- Euro*! "Feel free" mit GMX DSL! http://www.gmx.net/de/go/dsl |