Probably, you shold use qm/mm hybrid methods to do it Look at the following page, this is the best tutorial I found for hybrid calculations in gromacs (though didn't tried actually to do it)
http://www.dddc.ac.cn/embo04/practicals/qmmm/introduction.html 2008/7/3, Sagittarius <[EMAIL PROTECTED]>: > Dear Gromacs users, > > What software instead of gromacs can I use to treat chemical reactions > properly. > (See Chapter 1 page 4 of manual-3.3.pdf) > What options in gromacs should I use to break and form covalent bonds. > (Examples, programs, etc) > Thank you in advance. > > Alexander > > > > _______________________________________________ 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
