Heinz-Uwe, Not much. At the present time, PyMOL is only useful for this when used in combination with external tools like GROMACS, MMTK, and Szybki.
Cheers, Warren -- Warren L. DeLano, Ph.D. Principal Scientist . DeLano Scientific LLC . 400 Oyster Point Blvd., Suite 213 . South San Francisco, CA 94080 USA . Biz:(650)-872-0942 Tech:(650)-872-0834 . Fax:(650)-872-0273 Cell:(650)-346-1154 . mailto:war...@delsci.com > -----Original Message----- > From: pymol-users-ad...@lists.sourceforge.net > [mailto:pymol-users-ad...@lists.sourceforge.net] On Behalf Of > Heinz-Uwe Hobohm > Sent: Monday, May 09, 2005 7:48 AM > To: Scott Classen; PyMOLBB > Subject: Re: [PyMOL] Homologous modelling > > Thanks for the replies on my "How to spoil PyMol for > modelling" request. Despite Peitzsch's SwissModel (very > convenient) and Sali's Modeller (less convenient but perhaps > more precise ?) I would like to know, for educational > purposes, whether PyMol could do reasonably well also. > > To be more precise; assume you apply a script like > > cmd.edit("(1NOT`3)",pkresi=1) > wizard mutagenesis > refresh_wizard > cmd.get_wizard().set_mode("ALA") > cmd.get_wizard().apply() > cmd.set_wizard() > > residue by residue according to the alignment, which further > (scriptable !) refinement steps are available in PyMol ? > >
