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
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