
[ moleculetype ]
; molname   nrexcl
SOL     2

[ atoms ]
;   nr   type  resnr residue  atom   cgnr     charge       mass
     1     OW   1    SOL     OW      1      -0.8476
     2     HW   1    SOL    HW1      1       0.4238
     3     HW   1    SOL    HW2      1       0.4238

#ifndef FLEXIBLE
[ settles ]
; OW    funct   doh dhh
1   1   0.1 0.16330

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