[gmx-users] Problems with Jacobi diagonalization

ar to work with -nofit, but then I can't run g_anaeig. I'm eagerly looking forward to your suggestions! Have a great day, Dayle Smith Department of Physics Whitman College ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromac

Re: [gmx-users] Problems with Jacobi diagonalization

ed using the reference and the > trajectory to convert (part of) the trajectory to .pdb and visualize? > If all else fails, can you send (a link to) an archive containing a > single frame from the trajectory and the reference? > > Cheers, > > Tsjerk > > 2009/4/1 Dayle

Re: [gmx-users] Problems with Jacobi diagonalization

4, but I still can't get g_covar to work. Maybe these are unrelated problems, I'm not sure. ~Dayle On Wed, Apr 1, 2009 at 2:49 PM, Justin A. Lemkul wrote: > > > Dayle Smith wrote: > >> Hi Tsjerk, >> Thank you for your quick and helpful response. I defined &quo

Re: [gmx-users] Problems with Jacobi diagonalization

ote: > >> >> >> Dayle Smith wrote: >> >>> Thanks for your help, Justin. I ran gmxcheck -c topol.tpr ("12284 atoms >>> in file") and gmxcheck -f traj.xtc ("# Atoms 29"). The difference is >>> >> >> Indeed, that

Re: [gmx-users] Problems with Jacobi diagonalization

think of what it means. I don't > say it has no meaning; in some cases it makes sense, but you'll have > to have good reasons for doing it and justify the approach when it > comes to publication. More so, it usually requires more thinking of > what such results signify. >