[gmx-users] GROMACS/ORCA QMMM

[Jose Tusell]

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