[gmx-users] grompp error

[Nur Syafiqah Abdul Ghani]

Dear All,

Right now i want to do another simulation which is water and co-solvent,HFIP.
I get the small compound file from
http://compbio.biosci.uq.edu.au/atb/download.py?molid=6187#files
I need to used the all atom one and the force field that i used is gromos96.
Right now i'm done packing the HFIP and the water by using packmol and
change all the pdb file into gro file.
Therefore I want to minimize them by using the command like below:

grompp -f em1.mdp -c mixture.gro -p topol.top -o minimize.tpr -v

and the error that coming out is :

Fatal error:
Syntax error - File solvent.itp, line 1
Last line read:
'[ atoms ]'
Invalid order for directive atoms


So, I already checked the problem by gedit the solvent.itp.Here is my itp file :

[ atoms ]
;  nr  type  resnr  resid  atom  cgnr  charge    mass    total_charge
    1   CH0    1    hfi     C1    1    0.384  12.0110
    2     F    1    hfi     F1    1   -0.128  18.9984
    3     F    1    hfi     F2    1   -0.128  18.9984
    4     F    1    hfi     F3    1   -0.128  18.9984      ;  0.000
.............
    9   CH0    1    hfi     C3    3    0.384  12.0110
   10     F    1    hfi     F4    3   -0.128  18.9984
 ..........
; total charge of the molecule:   0.000

[ bonds ]
;  ai   aj  funct   c0         c1
    1    2    2   0.1360   7.2300e+06
    1    3    2   0.1360   4.7700e+06
  ...........
    9   11    2   0.1360   4.7700e+06
    9   12    2   0.1360   7.2300e+06

[ pairs ]
;  ai   aj  funct  ;  all 1-4 pairs but the ones excluded in GROMOS itp
    1    8    1
    1   10    1
    1   11    1
    1   12    1
    2    6    1
.......
    6    8    1
    6   10    1
    6   11    1
.......
    7   11    1
    7   12    1
    8    9    1

[ angles ]
;  ai   aj   ak  funct   angle     fc
    2    1    3    2    107.60   507.00
    2    1    4    2    107.60   507.00
    2    1    5    2    111.40   532.00
    3    1    4    2    107.60   507.00
  ......
    5    9   10    2    111.40   532.00
    5    9   11    2    111.40   532.00
    5    9   12    2    109.50   618.00
  ..........
   11    9   12    2    107.60   507.00

[ dihedrals ]
; GROMOS improper dihedrals
;  ai   aj   ak   al  funct   angle     fc

[ dihedrals ]
;  ai   aj   ak   al  funct    ph0      cp     mult
    2    1    5    9    1      0.00     3.77    3
   ........

[ exclusions ]
;  ai   aj  funct  ;  GROMOS 1-4 exclusions

and the topology file is :

; Include topology for solvent
#include "solvent.itp"
;
; Include water topology
#include "gromos53a6.ff/spc.itp"
;
#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif
;
[ system ]
; Name
solvent in water box
;
;
[ molecules ]
; Compound      #mols
hfi                     .......


Is thereany typing error that i seem cant see?
I already compare with other problem but seems that I'm lost.

Thanks in advance,

Best Regards,

Nur Syafiqah Abdul Ghani,
Theoretical and Computational Chemistry Laboratory,
Department of Chemistry,
Faculty of Science,
Universiti Putra Malaysia,
43400 Serdang,
Selangor.
013-7188131
alternative email : syafiqahabdulghani at gmail.com