[gmx-users] Fatal Error: Atom Type

[Amol D. Atre]

Hello all,

Trying to solvate 1 molecule of NH3 in 4 molecules of H2O

NH3.itp ---->

#ifndef _FF_GROMOS96

[ atomtypes ]
;   type      mass    charge    ptype       c6            c12
      NL    14.0067    -0.69     A	2.6169e-3      2.5231e-6
       H      1.008    -0.82     A	2.6170e-3      2.6330e-6

#endif

[ moleculetype ]
; name  nrexcl
Ammonia        2

[ atoms ]
;   nr  type    resnr   residu  atom    cgnr    charge	mass
#ifdef _FF_GROMOS96
1       NL     1       LYS    NL1      1        0.176 14.0067
2       H      1       ABU    H2       1       -0.574  1.008
3       H      1       ABU    H3       1       -0.574  1.008
4       H      1       ABU    H4       1        0.398  1.008
#else
1       NL     1       LYS    NL1      1        0.29  14.0067
2       H      1       ABU    H2       1       -0.69   1.008
3       H      1       ABU    H3       1       -0.69   1.008
4       H      1       ABU    H4       1        0.40   1.008
#endif

;[ bonds ]
;  ai  aj funct           c0           c1
1       2	1	   0.13600     376560.
2       3	1	   0.10000     313800.

;[ angles ]
;  ai    aj    ak       funct   c0      c1
    1     2     3       1       108.53  397.5

H2O.itp ---->

#ifndef _FF_GROMOS96

[ atomtypes ]
;   type      mass     charge
       HW     1.008      0.41
       OW    15.9994    -0.82

#endif

[ moleculetype ]
; name  nrexcl
Water        4

[ atoms ]
;   nr  type    resnr   residu  atom    cgnr    charge	mass
#ifdef _FF_GROMOS96
1       OW     1       SOL    OW1       1       -0.82   15.9994
2       HW     1       SOL    H2        1        0.41    1.008
3       HW     1       SOL    H3        1        0.41    1.008
4       OW     2       SOL    OW4       1       -0.82   15.9994
5       HW     2       SOL    HW5       1        0.41    1.008
6       HW     2       SOL    HW6       1        0.41    1.008
7       OW     3       SOL    OW7       1       -0.82   15.9994
8       HW     3       SOL    HW8       1        0.41    1.008
9       HW     3       SOL    HW9       1        0.41    1.008
10      OW     4       SOL    OW10      1       -0.82   15.9994
11      HW     4       SOL    HW11      1        0.41    1.008
12      HW     4       SOL    HW12      1        0.41    1.008
#else
1       OW     1       SOL    OW1       1       -0.82   15.9994
2       HW     1       SOL    H2        1        0.41    1.008
3       HW     1       SOL    H3        1        0.41    1.008
4       OW     2       SOL    OW4       1       -0.82   15.9994
5       HW     2       SOL    HW5       1        0.41    1.008
6       HW     2       SOL    HW6       1        0.41    1.008
7       OW     3       SOL    OW7       1       -0.82   15.9994
8       HW     3       SOL    HW8       1        0.41    1.008
9       HW     3       SOL    HW9       1        0.41    1.008
10      OW     4       SOL    OW10      1       -0.82   15.9994
11      HW     4       SOL    HW11      1        0.41    1.008
12      HW     4       SOL    HW12      1        0.41    1.008
#endif

NH3.top ---->

#include "ffgmx.itp"
#include "NH3.itp"

[ system ]
Ammonia

[ molecules ]
Ammonia		1

H2O.top ---->

#include "ffgmx.itp"
#include "H2O.itp"

[ system ]
Water

[ molecules ]
Water		4

topol.top ---->

#include "ffgmx.itp"
#include "NH3.itp"
#include "H2O.itp"

[ system ]
Ammonia-Water in water
[ molecules ]
Ammonia		1
Water		4
SOL               109

Command line: genbox -cp NH3.gro -cs H2O.gro -o NH3-H2O.gro -p topol.top
-box 2 2 2

to solvate.

Then running grompp -v getting ---->

Fatal error: Atomtype '2' not found!

What must be going wrong, can anybody help?

Thanks in advance.

Regards,
Amol D. Atre.
Lab No.A002,
Chemical Engineering Department,
Mumbai University Institute of Chemical Technology,
Matunga(E), Mumbai-400019.