Hello, I´m trying perform a normal mode analysis of a large molecule. My problem is that I always get negative eigenvalues, which shouldn´t happen in theory. The problem seems to be the instability of the Hessian matrix, due to an unproper minimization of the molecule. I have already tried some minimization algorithms (steepest descent, conjugate gradients, l-bfgs, etc)for GROMACS but they all seem to fail.
Do you know the real cause of this problem and how could be avoided? Thanks, Ignacio _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
