[gmx-users] Fatal error, spc.itp", line 41

[Chih-Ying Lin]

Hi
I have the following error and I could not solve it after checking all
the possible solutions on line.

Thank you

Lin

-------------------------------------------------------
Program grompp, VERSION 3.3.3
Source code file: toppush.c, line: 1193

Fatal error:
[ file "/usr/local/gromacs/share/gromacs/top/spc.itp", line 41 ]:
Atom index (1) in settles out of bounds (1-0).
This probably means that you have inserted topology section "settles"
in a part belonging to a different molecule than you intended to.
In that case move the "settles" section to the right molecule.
-------------------------------------------------------



spc.itp, line 41
[ settles ]
; OW    funct   doh     dhh
1       1       0.1     0.16330






The whole spc.itp file
[ moleculetype ]
; molname       nrexcl
SOL             2

[ atoms ]
;   nr   type  resnr residue  atom   cgnr     charge       mass
#ifdef _FF_GROMACS
     1     OW      1    SOL     OW      1      -0.82
     2     HW      1    SOL    HW1      1       0.41
     3     HW      1    SOL    HW2      1       0.41
#endif
#ifdef _FF_GROMOS96
#ifdef HEAVY_H
     1     OW      1    SOL     OW      1      -0.82    9.95140
     2      H      1    SOL    HW1      1       0.41    4.03200
     3      H      1    SOL    HW2      1       0.41    4.03200
#else
     1     OW      1    SOL     OW      1      -0.82   15.99940
     2      H      1    SOL    HW1      1       0.41    1.00800
     3      H      1    SOL    HW2      1       0.41    1.00800
#endif
#endif
#ifdef _FF_OPLS
     1  opls_116   1    SOL     OW      1      -0.82
     2  opls_117   1    SOL    HW1      1       0.41
     3  opls_117   1    SOL    HW2      1       0.41
#endif

#ifdef FLEXIBLE
[ bonds ]
; i     j       funct   length  force.c.
1       2       1       0.1     345000  0.1     345000
1       3       1       0.1     345000  0.1     345000

[ angles ]
; i     j       k       funct   angle   force.c.
2       1       3       1       109.47  383     109.47  383
#else
[ settles ]
; OW    funct   doh     dhh
1       1       0.1     0.16330

[ exclusions ]
1       2       3
2       1       3
3       1       2
#endif