[gmx-users] GROMACS/ORCA QMMM

[Christoph Riplinger]

Dear Jose,

I tried oniom which stopped for me either (although without a segfault). 
Have you tried "QMMMscheme normal"?

Christoph

On 11/11/2011 05:53 PM, Jose Tusell wrote:
> Dear GROMACS users,
>
> I'm trying to run a QM-MM optimization.  I solvate my protein and add
> ions then I do a classical optimization (just GROMACS).  After that I
> run grompp with the following minim.mdp file (just showing qmmm
> options):
>
> QMMM            = yes
> QMMM-grps       = Other
> QMmethod        = RHF
> QMbasis         = 3-21G
> QMMMscheme      = Oniom
> QMcharge        = -1
> QMmult          = 1
> SH              = no
>
> This creates the *.tpr file that use to run mdrun.  I use the
> following *.ORCAINFO file:
>
> !PAL8 Quick-DFT VerySlowConv
> %scf
>    Maxiter 300
> end
> %pal nprocs 8
> end
>
> The ORCA run quickly converges but after that mdrun run stops with a
> segmentation fault.  Am I missing something in all of this?  Any help
> would be greatly appreciated.
>
> Thanks
>
> Jose Tusell