Angel Herraez wrote: >Bob, this is most exciting news! >Looking at all the recent posts on isosurfaces and orbitals, I was sure there >has to be a >good solution for sa-surfaces. And there you found it! >I am going to research into the use of this for macromolecules. The first >tries show that >calculation of the surface is very slow, but saving to jvxl seems to help, >avoiding that >calculation on-the-fly. I stiil cannot do a surface for a protein, seems to >hang Jmol, but >will look into it more systematically and post my findings. > > Ah, yeah, don't do a surface on a protein!!!! This has to run though all PAIRS of atoms looking for overlaps. The presumption is that you want to do the solvent-accessible surface on a small portion of a protein -- that's no problem, as the algorithm just scans the immediate vacinity of the selected atoms.
select 1-3; isosurface solvent for example. I don't think we stand a chance to do the solvent isosurface for a whole protein. Just too big. >Now that I am at this, a novice question: (cube) isosurface files can be >created by any >other program apart from Gaussian? I haven't got access to this. > > sure, I think so. > > >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
