[gmx-users] Could not find clayff forcefield

[G R]

Dear users,

I try to implement Clayff forcefield for Kaolinite. I created my force
field (I'm not sure about it), but gromacs couldn't find my force field in
the directory. Here is my forcefield.

ffnonbonded
[ atomtypes ]
; name       mass      charge    ptype      sigma      eps
 HW   1      1.00800     0.4100    A    0.00000e-01  0.00000e-01
;clayFF_waterhydrogen
 HO   1      1.00800     0.4250    A    0.00000e-01  0.00000e-01
;clayFF_hydroxylhydrogen
 OW   8     15.99800    -0.8200    A    3.16557e-01  6.50209e-01
;ClayFF_wateroxygen
 OH   8     15.99800    -0.9500    A    3.16557e-01  6.50209e-01
;ClayFF_hydroxyloxygen
 OB   8     15.99800    -1.0500    A    3.16557e-01  6.50209e-01
;ClayFF_bridgingoxygen
 OBOS 8     15.99800    -1.1808    A    3.16557e-01  6.50209e-01
;ClayFF_bridgingoxygenoctasub
 OBTS 8     15.99800    -1.1688    A    3.16557e-01  6.50209e-01
;ClayFF_bridgingoxygentetrsub
 OHS  8     15.99800    -1.0808    A    3.16557e-01  6.50209e-01
;ClayFF_hydroxyloxygensub
 SI  14     28.08600     2.1000    A    3.30208e-01  8.0e-06
;ClayFF_tetrahedralsilicon
 AO  13     26.98200     1.5750    A    4.27128e-01  6.0e-06
;ClayFF_octahedalaluminium
 AT  13     26.98200     1.5750    A    3.30206e-01  8.0e-06
;ClayFF_tetrasubaluminium

ffbonded
[ bondtypes ]
; i    j  func       b0          kb
 OW     HW   1        0.1000     554134.9
 OH     HO   1        0.1000     554134.9
 OHS    HO   1        0.1000     554134.9

[ angletypes ]
;  i    j    k  func       th0       cth
 HW   OW    HW    1        109.47    191.5000064
 AL   OH    HO    1        109.47    125.52

atomtype.n2t
H    HW    0.4100     1.008  1    O  0.100             ;water hydrogen
O    OW   -0.8200    15.998  2    H  0.100    H  0.100 ;water oxygen
OH2  OH   -0.9500    15.998  1    H  0.100             ;hydroxyl oxygen
O2   obts  -1.1688  15.998  0                        ;bridging oxygen with
tetrahedral substitution
O1   obss  -1.2996  15.998  0                     ;bridging oxygen with
double substitution
OH1  ohs   -1.0808   15.998  1      H  0.100       ;hydroxyl hydrogen with
substitution
Si   st    2.1000    28.086  0                     ;tetrahedral silicon
Al   ao    1.5750    26.982  0                     ;octahedral aluminium
Mg  mgo    1.3600    24.305  0                     ; octahedral magnisium
Na   Na    1.0000    22.999  0                     ;sodium ion

forcefield.doc
clayff.ff force field

forcefield.itp
#define _ff_clayff


[ defaults ]
 ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
 1               3               yes             0.5     0.5

#include "ffnonbonded.itp"
#include "ffbonded.itp"

pdb

Al    0.649    4.333    3.377
Al    3.24    8.805    3.377
Al    3.203    2.851    3.362
Al    0.639    7.324    3.362
Si    4.962    3.016    0.65
Si    2.398    7.488    0.65
Si    2.442    1.47    0.653
Si    -0.122    5.942    0.653
O1    -0.334    3.098    2.268
O1    2.258    7.57    2.268
O1    0.041    5.839    2.271
O1    2.605    1.367    2.271
O3    0.014    4.472    0
O3    -1.885    4.259    7.154
O3    5.169    4.472    0
O3    3.27    4.259    7.154
O3    2.578    0    0
O3    0.678    -0.214    7.154
O3    2.605    8.945    0
O3    0.706    8.731    7.154
O3    1.034    2.056    0.177
O3    3.626    6.529    0.177
O3    1.052    6.848    0.023
O3    3.616    2.376    0.023
OH1    -0.322    8.606    2.304
OH1    2.242    4.133    2.304
OH2    3.83    1.36    4.329
OH2    1.266    5.832    4.329
OH2    -0.962    4.136    4.35
OH2    1.629    8.608    4.35
OH2    -0.961    7.535    4.36
OH2    1.602    3.063    4.36
O2    2.633    10.312    2.271
OH2    3.858    10.305    4.329
OH2    4.834    8.606    2.304
OH2    4.194    7.535    4.36
O3    4.821    3.098    2.268
OH3    4.193    4.136    4.35
O3    6.19    2.056    0.177
O3    -1.529    6.529    0.177


It's to long, Sorry about it, but I really need to find out where is my
problem. I put n2t file in directory not in my forcefield subdirectory. Do
I need to create any other file for clayff forcefield?

Thank you in advece,
Golnaz