Hi Andre, > if you are not interested in the substrate dynamics, then you could > try the freeze group options (freezegrps and freezedim). I have used > these options for graphite and it worked just fine.
Thanks for your reply! In addition with the 'pbc = full' options it solves all my problems with the messed up structures! :) Best, Michael -- http://www.defux.de _______________________________________________ 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
