[gmx-users] Covalent bonds breaking formation
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
> (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.
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