[gmx-users] Covalent bonds breaking formation

Nizamov Shawkat nizamov.shawkat at gmail.com
Thu Jul 3 08:02:14 CEST 2008

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)


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

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