[gmx-users] GROMACS/CPMD wavefunction optimize

[limingru]

Hi everyone,	I'm trying to study on the damage of base by free hydroxyl radicals using GROMACS-CPMD program. However, error occurred in optimization of wave function. Would everyone tell me wheher the interface GMX and the OPTIMIZE option cannot be used at the same time? if permitted, How did I do?  Please see the relatedcontent of the CPMD_inp.tmpl and em.mdp. Thanks in advance.
#CPMD_inp.tmpl&CPMD
   INTERFACE GMX PCGFIRST
   MOLECULE CENTER OFF
   PCG MINIMIZE
   OPTIMIZE WAVEFUNCTION
   LSD
&END

&DFT
  FUNCTIONAL BLYP
  GRADIENT CORRECTION BECKE88 LYP
  LDA CORRELATION LYP
  GC-CUTOFF
  1.D-6
&END

&SYSTEM
   POISSON SOLVER TUCKERMAN
   SYMMETRY
   0
   ANGSTROM
   CELL 
   29.555 0.6398 0.92862 0.0 0.0 0.0
   MULTIPLICITY
   2
   CUTOFF
   40.0
   CHARGE
   -0.40999
&END

&ATOMS
*H_VDB_PBE.psp FORMATTED
  LMAX=S
*O_VDB_PBE.psp FORMATTED
  LMAX=P
*C_VDB_PBE.psp FORMATTED
  LMAX=P
*N_VDB_PBE.psp FORMATTED
  LMAX=P
&END
#em.mdpconstraints         =  all-bonds
integrator          =  steep
constraint_algorithm= shake
QMMM                =  yes
QMmethod            =  CPMD
QMMMscheme          =  normal
QMMM-grps           =  QM 
QMbasis             =  STO-3G
QMcharge          = -0.40999
QMmult             = 2
planewavecutoff     =  45
qmmmcoul_cutoff     =  45
MMlayer_radii       =  10 10
MMlayer_updfqs      =  1  1
qmbox_cpmd          =  29.555 18.91 27.445
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