Jose Tusell jrta1981 at gmail.com
Fri Nov 11 17:53:37 CET 2011

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

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
  Maxiter 300
%pal nprocs 8

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.


Jose Tusell

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