Hi! I was just wondering: am I completelly wrong, or gromacs uses the BFGS hessian approximation in order to do normal mode analysis, rather than the "real and painfull to analitically second derive potentials" hessian?
I'm wondering also if this approximation is as good for NMA as it is for minimization procedures. Thanks a lot in advance, Jones
_______________________________________________ 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