Mark, > However should you find yourself on a very flat area of the PES, then > the smaller the step size, the closer it will look to flat, and thus to > have converged to a stationary point. "Flat" is of course relative to > the step size....
Right. But of course the problem here has is that the forces are still huge, and remain so regardless of which step size I use. Any thoughts? Thanks, David > Mark > > > _______________________________________________ > gmx-users mailing list [email protected] > 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 > _______________________________________________ gmx-users mailing list [email protected] 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
