Greetings--- I'm working with a DNA system, and all of the routines I've worked with that require Jacobi diagonalization (g_covar, g_rms, etc) fail with the "Too many iterations in routine JACOBI" error. I'm using gromacs-3.3.3 with ffamber99 on the NCSA Mercury cluster. I've searched the archives, and I've found several entries in which users are advised to check that the coordinates in the trajectory and structure files match (mine do). I've also tried running covariance analysis on a small ligand molecule, and I get the same error. I can get g_covar 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
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