[gmx-users] QM/MM (Adamu, Aliyu)

[Groenhof, Gerrit]

At the moment only gaussian is supported and maintained in the release versions of gromacs.  The most convenient way is to compile gromacs for QM/MM support with gaussian, and use the "gau" script at http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian.
Best,
Gerrit

Hello All,

Please can anyone guide me, I am planning to run QM/MM calculations on GROMACS 4.6.7, is it possible to use CPMD interface on that version of GROMACS?
If yes, do I need to recompile the GROMACS with the CPMD or how to do that?
If no, what are the alternatives i need to consider?

many thanks
Aliyu Adamu