Inon Sharony wrote: > so it's an improvement of more than 6 orders of magnitude! Could it be > that the *.trr file have the coordinates in double-precision? Right. > Not to be petty, but still, I had a max. force of 5.38105464411935e-05 > using the minimization procedure, and the Hessian calculation only got > 4.32762e-04. That's still an order of magnitude that does not transfer > from the energy minimization step to the Hessian calculation step. Why? Sounds strange. You can try to save the forces in the trr and see if it gets more accurate. Also, do you use the same emstep as in the em file? I guess this determines the displacement in NMA as well.
Ran. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
