[gmx-users] Covalent bonds breaking formation

[Nizamov Shawkat]

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 <deckuofm at yahoo.com>:
> 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
>
>
>
>