[gmx-developers] QM/MM in gromacs

[Gerrit Groenhof]

Hi everybody,

There is a development version available of the QM/MM version of
gromacs.  Those of you who are interested can obtain the source code,
examples and (in the future) some documentation at
http://md.chem.rug.nl/~groenhof/qmmm.html

You are free to use and test it but be aware that the development is
(or should be) still going on. The code worked for my purposes but it
is not unthinkable that for your purposes you might have to work a bit
on the code. Anyway, you can always ask me for help. The intention is
that eventually this qm/mm interface will be part of the standard
gromacs package.

With regards,

Gerrit Groenhof