Dear Jon et al many moons ago (well at least two years) you alluded to how to calculate structures of symetric dimers with marvin:
> > I plan to also perform calculations for a dimer model system > > (modeling monomer > > interactions in the solid state), for this system PASD should be > > able to > > identify which contact are intra- and intermolecular - I hope... > > Can I use an NCS (to enforce identity of the monomers) potential > > energy term as > > well from the tcl interface? > > What about distance difference potential to enforce NMR equivalence > > of the > > monomers? > > You can add any xplor-nih potentials you like during a Marvin > calculation. I've > done structures with NCS and distance symmetry. It's just a matter > of setting up the > potentials at the beginning of the sa_pass*.tcl scripts, using the > classic xplor language > enclosed in a TCL XplorCommand " ... " call. When you're ready to > try, let me know and > I'll post in more detail. > is it possible to do this with current version and could I get the example code you allude to regards gary
