[gmx-users] Fatal error: Atomtype F not found

[Nur Syafiqah Abdul Ghani]

Dear Users,

Right now i already done for creating the a gro file from antechamber
to gromacs format of my molecule which is hexafluoroisopropanol.
But when i want to minimize it in vacuum it show atomtype F not found.
Im using oplsaa force field and i already change the atom type
according to the force field.

Below are my files that i need to used for my minimization :

PDB file :

HETATM    1  opls_164  HFI A  101     -1.433  -1.291  -0.584  1.00  -0.219790
HETATM    2  opls_161  HFI A  101     -1.274  -0.111  -0.039  1.00   0.600750
HETATM    3  opls_164  HFI A  101     -1.331  -0.244   1.257  1.00  -0.208510
HETATM    4  opls_164  HFI A  101     -2.292   0.639  -0.413  1.00  -0.235630
HETATM    5  opls_158  HFI A  101      0.013   0.562  -0.520  1.00   0.064010
HETATM    6  opls_078  HFI A  101      0.068   1.864  -0.080  1.00  -0.549590
HETATM    7  opls_079  HFI A  101     -0.560   2.404  -0.527  1.00   0.438940
HETATM    8  opls_140  HFI A  101      0.014   0.485  -1.602  1.00   0.103910
HETATM    9  opls_161  HFI A  101      1.289  -0.122  -0.036  1.00   0.652070
HETATM   10  opls_164  HFI A  101      2.323   0.430  -0.620  1.00  -0.216720
HETATM   11  opls_164  HFI A  101      1.282  -1.395  -0.353  1.00  -0.223970
HETATM   12  opls_164  HFI A  101      1.450  -0.022   1.254  1.00  -0.205480
CONECT    1    2
CONECT    2    1    3    4    5
CONECT    3    2
CONECT    4    2
CONECT    5    2    6    7    8
CONECT    6    5
CONECT    7    5
CONECT    8    5    9   10   11
CONECT    9    8
CONECT   10    8
CONECT   11    8   12
CONECT   12   11
END

also the topology ;

; Include forcefield parameters
#include "oplsaa.ff/forcefield.itp"
; Include organic solvent
#include "hfi.itp"
; Include water topology
#include "oplsaa.ff/spc.itp"
#ifdef POSRER_WATER
; Position restraint for each water oxygen
[position_restraints]
; i funct  fcx   fcy   fcz
  1    1   1000  1000  1000
#endif
[system]
;Name
solute
[molecules]
;Compound  #mols
HFI         1


gro file;

solvent_HFI.gro.gro created by rdparm2gmx.pl Sat May 28 10:25:18 MYT 2005
 12
    1HFI   opls_164    1   0.354   0.142   0.000
    1HFI   opls_161    2   0.369   0.260   0.055
    1HFI   opls_164    3   0.364   0.247   0.184
    1HFI   opls_164    4   0.267   0.335   0.017
    1HFI   opls_158    5   0.498   0.328   0.006
    1HFI   opls_078    6   0.503   0.458   0.050
    1HFI   opls_079    7   0.440   0.512   0.006
    1HFI   opls_140    8   0.498   0.320  -0.102
    1HFI   opls_161    9   0.626   0.260   0.055
    1HFI   opls_164   10   0.729   0.315  -0.004
    1HFI   opls_164   11   0.625   0.132   0.023
    1HFI   opls_164   12   0.642   0.270   0.184
    0.62525    0.13233    0.02309

is there something wrong of my file?
Why it cant recognize the F atom??
please explain to me about this..Im feel lost.
-- 
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